4-(4-fluorophenyl)-1-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}piperidin-4-ol

• ChemBase编号: 626992
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N1CCC(CC1)(c1ccc(cc1)F)O
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)N1CCC(CC1)(O)c1ccc(cc1)F
• InChI: InChI=1S/C20H25FN4O2/c1-23-9-2-10-25-17(14-23)13-18(22-25)19(26)24-11-7-20(27,8-12-24)15-3-5-16(21)6-4-15/h3-6,13,27H,2,7-12,14H2,1H3
• InChIKey: PXHNCAVIYWAOCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-1-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}piperidin-4-ol
• IUPAC传统名: 4-(4-fluorophenyl)-1-{5-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}piperidin-4-ol
• 别名: 4-(4-fluorophenyl)-1-[(5-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.966628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.585181
• LogD (pH = 7.4): 0.7923422
• Log P: 0.94378465
• 摩尔折射率: 113.2207 cm^3
• 极化性: 38.280224 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.35
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 2