[1-(1-{3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-5-methyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]methanol

• ChemBase编号: 494088
• 分子式: C24H27N5O2
• 平均质量: 417.50348
• 单一同位素质量: 417.21647513
• SMILES: c1(c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)C)C(=O)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2
• InChI: InChI=1S/C24H27N5O2/c1-16-21(23(31)28-11-9-17(15-30)10-12-28)14-26-29(16)24-25-13-19-7-4-6-18-5-2-3-8-20(18)22(19)27-24/h2-3,5,8,13-14,17,30H,4,6-7,9-12,15H2,1H3
• InChIKey: MZSIRHKARPNDMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-5-methyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]methanol
• IUPAC传统名: [1-(1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-5-methylpyrazole-4-carbonyl)piperidin-4-yl]methanol
• 别名: (1-{[1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-5-methyl-1H-pyrazol-4-yl]carbonyl}-4-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.467147
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1313062
• LogD (pH = 7.4): 3.1313152
• Log P: 3.1313152
• 摩尔折射率: 121.2392 cm^3
• 极化性: 46.083614 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.23
• LOG S: -5.84
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3