4-{5-cyclopropyl-4-[4-(propan-2-yl)piperazine-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: 423326
• 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)C(C)C
• Canonical SMILES: CC(N1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2)C
• InChI: InChI=1S/C27H32N6O/c1-18(2)31-12-14-32(15-13-31)26(34)23-17-29-33(25(23)20-10-11-20)27-28-16-21-8-5-7-19-6-3-4-9-22(19)24(21)30-27/h3-4,6,9,16-18,20H,5,7-8,10-15H2,1-2H3
• InChIKey: DINFDXZAPKFGSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-cyclopropyl-4-[4-(propan-2-yl)piperazine-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-isopropylpiperazine-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-isopropyl-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): 2.6443598
• LogD (pH = 7.4): 4.163458
• Log P: 4.396927
• 摩尔折射率: 135.1078 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.52
• LOG S: -5.35
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3