4-[5-cyclopropyl-4-(4-propylpiperazine-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: 767856
• 分子式: C27H32N6O
• 平均质量: 456.58258
• 单一同位素质量: 456.26375967
• SMILES: c1(c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)C1CC1)C(=O)N1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2
• InChI: InChI=1S/C27H32N6O/c1-2-12-31-13-15-32(16-14-31)26(34)23-18-29-33(25(23)20-10-11-20)27-28-17-21-8-5-7-19-6-3-4-9-22(19)24(21)30-27/h3-4,6,9,17-18,20H,2,5,7-8,10-16H2,1H3
• InChIKey: SDNGFRGQOWQXEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-cyclopropyl-4-(4-propylpiperazine-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-(4-propylpiperazine-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-[(4-propyl-1-piperazinyl)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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.720263
• LogD (pH = 7.4): 4.2561903
• Log P: 4.5028744
• 摩尔折射率: 135.213 cm^3
• 极化性: 51.795155 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.74
• LOG S: -5.42
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3