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

• ChemBase编号: 361826
• 分子式: C26H29N5O2
• 平均质量: 443.54076
• 单一同位素质量: 443.23212519
• SMILES: c1(c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)C1CC1)C(=O)N1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1C(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2
• InChI: InChI=1S/C26H29N5O2/c32-16-20-9-3-4-13-30(20)25(33)22-15-28-31(24(22)18-11-12-18)26-27-14-19-8-5-7-17-6-1-2-10-21(17)23(19)29-26/h1-2,6,10,14-15,18,20,32H,3-5,7-9,11-13,16H2
• InChIKey: PLXUAHIDXIJLSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.09394
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9964485
• LogD (pH = 7.4): 3.9964554
• Log P: 3.9964554
• 摩尔折射率: 127.9948 cm^3
• 极化性: 49.037266 Å^3
• 极化表面积: 84.14 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: 1
• Log P: 3.7
• LOG S: -5.8
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4