4-[5-cyclopropyl-4-(piperidine-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: 488507
• 分子式: C25H27N5O
• 平均质量: 413.51478
• 单一同位素质量: 413.22156051
• SMILES: c1(c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)C1CC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2)N1CCCCC1
• InChI: InChI=1S/C25H27N5O/c31-24(29-13-4-1-5-14-29)21-16-27-30(23(21)18-11-12-18)25-26-15-19-9-6-8-17-7-2-3-10-20(17)22(19)28-25/h2-3,7,10,15-16,18H,1,4-6,8-9,11-14H2
• InChIKey: RCEMZLSNBHFHNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-cyclopropyl-4-(piperidine-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-cyclopropyl-4-(piperidine-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-cyclopropyl-4-(1-piperidinylcarbonyl)-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): 4.6267834
• LogD (pH = 7.4): 4.6267905
• Log P: 4.6267905
• 摩尔折射率: 122.0323 cm^3
• 极化性: 46.58232 Å^3
• 极化表面积: 63.91 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: 5
• 质子供体: 0
• Log P: 4.14
• LOG S: -6.47
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3