1-{3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-(methoxymethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 496609
• 分子式: C26H34N6O2
• 平均质量: 462.58716
• 单一同位素质量: 462.27432436
• SMILES: n1(c(c(cn1)C(=O)NCC(CN(C)C)(C)C)COC)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: COCc1c(cnn1c1ncc2c(n1)c1ccccc1CCC2)C(=O)NCC(CN(C)C)(C)C
• InChI: InChI=1S/C26H34N6O2/c1-26(2,17-31(3)4)16-28-24(33)21-14-29-32(22(21)15-34-5)25-27-13-19-11-8-10-18-9-6-7-12-20(18)23(19)30-25/h6-7,9,12-14H,8,10-11,15-17H2,1-5H3,(H,28,33)
• InChIKey: QLBSLPCPDIGSKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-(methoxymethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-(methoxymethyl)pyrazole-4-carboxamide
• 别名: 1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-(methoxymethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.034376
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4445162
• LogD (pH = 7.4): 1.8620905
• Log P: 3.7754748
• 摩尔折射率: 135.7389 cm^3
• 极化性: 52.173073 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.61
• LOG S: -4.84
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6