3-(4-fluorophenyl)-5-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 848437
• 分子式: C20H21FN6O
• 平均质量: 380.4187432
• 单一同位素质量: 380.17608754
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)N1Cc2c(n[nH]c2CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)c1nnc2n1CCCCC2
• InChI: InChI=1S/C20H21FN6O/c21-14-7-5-13(6-8-14)18-15-12-26(11-9-16(15)22-24-18)20(28)19-25-23-17-4-2-1-3-10-27(17)19/h5-8H,1-4,9-12H2,(H,22,24)
• InChIKey: KOFKSAWCGIBWOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-5-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(4-fluorophenyl)-5-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-{[3-(4-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

理论计算性质

JChem

• Acid pKa: 14.09272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9681965
• LogD (pH = 7.4): 1.9683632
• Log P: 1.9683654
• 摩尔折射率: 105.5908 cm^3
• 极化性: 39.242443 Å^3
• 极化表面积: 79.7 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: 1.76
• LOG S: -3.48
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 2