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

• ChemBase编号: 787476
• 分子式: C26H32N6O2
• 平均质量: 460.57128
• 单一同位素质量: 460.25867429
• SMILES: n1(c(c(cn1)C(=O)NCC1N(CCC1)CC)COC)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: COCc1c(cnn1c1ncc2c(n1)c1ccccc1CCC2)C(=O)NCC1CCCN1CC
• InChI: InChI=1S/C26H32N6O2/c1-3-31-13-7-11-20(31)15-27-25(33)22-16-29-32(23(22)17-34-2)26-28-14-19-10-6-9-18-8-4-5-12-21(18)24(19)30-26/h4-5,8,12,14,16,20H,3,6-7,9-11,13,15,17H2,1-2H3,(H,27,33)
• InChIKey: CTIXVTLJRALWAZ-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-[(1-ethylpyrrolidin-2-yl)methyl]-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-[(1-ethylpyrrolidin-2-yl)methyl]-5-(methoxymethyl)pyrazole-4-carboxamide
• 别名: 1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-(methoxymethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.020774
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.73268473
• LogD (pH = 7.4): 2.491689
• Log P: 3.5662124
• 摩尔折射率: 134.074 cm^3
• 极化性: 51.442116 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.71
• LOG S: -5.03
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5