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-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 770506
• 分子式: C23H25N5O3
• 平均质量: 419.4763
• 单一同位素质量: 419.19573969
• SMILES: n1(c2nc3c4c(CCCc3cn2)cccc4)c(c(cn1)C(=O)NCC1OCCOC1)C
• Canonical SMILES: O=C(c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2)NCC1COCCO1
• InChI: InChI=1S/C23H25N5O3/c1-15-20(22(29)24-12-18-14-30-9-10-31-18)13-26-28(15)23-25-11-17-7-4-6-16-5-2-3-8-19(16)21(17)27-23/h2-3,5,8,11,13,18H,4,6-7,9-10,12,14H2,1H3,(H,24,29)
• InChIKey: WOYZEKIBFZBGCW-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-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-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-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.554177
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.923261
• LogD (pH = 7.4): 2.9232695
• Log P: 2.92327
• 摩尔折射率: 117.5884 cm^3
• 极化性: 45.011147 Å^3
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.33
• LOG S: -5.37
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 4