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)-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 607490
• 分子式: C25H29N5O4
• 平均质量: 463.52886
• 单一同位素质量: 463.22195443
• SMILES: c1(c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)COC)C(=O)N(CC1OCCOC1)C
• Canonical SMILES: COCc1c(cnn1c1ncc2c(n1)c1ccccc1CCC2)C(=O)N(CC1COCCO1)C
• InChI: InChI=1S/C25H29N5O4/c1-29(14-19-15-33-10-11-34-19)24(31)21-13-27-30(22(21)16-32-2)25-26-12-18-8-5-7-17-6-3-4-9-20(17)23(18)28-25/h3-4,6,9,12-13,19H,5,7-8,10-11,14-16H2,1-2H3
• InChIKey: WCTYWQIMCSLAGG-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)-N-methyl-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)-N-methylpyrazole-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)-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.743161
• LogD (pH = 7.4): 2.7431626
• Log P: 2.7431626
• 摩尔折射率: 128.78 cm^3
• 极化性: 49.465736 Å^3
• 极化表面积: 91.6 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: 0
• Log P: 1.96
• LOG S: -3.7
• 极化表面积: 91.6 Å^2
• 可自由旋转的化学键: 5