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

• ChemBase编号: 530599
• 分子式: C24H27N5O4
• 平均质量: 449.50228
• 单一同位素质量: 449.20630437
• SMILES: n1(c(c(cn1)C(=O)NCC1OCCOC1)COC)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: COCc1c(cnn1c1ncc2c(n1)c1ccccc1CCC2)C(=O)NCC1COCCO1
• InChI: InChI=1S/C24H27N5O4/c1-31-15-21-20(23(30)25-12-18-14-32-9-10-33-18)13-27-29(21)24-26-11-17-7-4-6-16-5-2-3-8-19(16)22(17)28-24/h2-3,5,8,11,13,18H,4,6-7,9-10,12,14-15H2,1H3,(H,25,30)
• InChIKey: BYDXTBANYOWYDN-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-(1,4-dioxan-2-ylmethyl)-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-(1,4-dioxan-2-ylmethyl)-5-(methoxymethyl)pyrazole-4-carboxamide
• 别名: 1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N-(1,4-dioxan-2-ylmethyl)-5-(methoxymethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.005366
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.519485
• LogD (pH = 7.4): 2.5194855
• Log P: 2.5194864
• 摩尔折射率: 123.8833 cm^3
• 极化性: 47.62732 Å^3
• 极化表面积: 100.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.84
• LOG S: -4.86
• 极化表面积: 100.39 Å^2
• 可自由旋转的化学键: 5