4-[5-methyl-4-(2-methylpiperidine-1-carbonyl)-1H-pyrazol-1-yl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene

• ChemBase编号: 680564
• 分子式: C24H27N5O
• 平均质量: 401.50408
• 单一同位素质量: 401.22156051
• SMILES: c1(C(=O)N2C(C)CCCC2)c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)C
• Canonical SMILES: CC1CCCCN1C(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2
• InChI: InChI=1S/C24H27N5O/c1-16-8-5-6-13-28(16)23(30)21-15-26-29(17(21)2)24-25-14-19-11-7-10-18-9-3-4-12-20(18)22(19)27-24/h3-4,9,12,14-16H,5-8,10-11,13H2,1-2H3
• InChIKey: ZPUUENPAADFYDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.619587
• LogD (pH = 7.4): 4.619596
• Log P: 4.619596
• 摩尔折射率: 119.2577 cm^3
• 极化性: 45.472324 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.21
• LOG S: -5.82
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 2