1-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 593330
• 分子式: C18H19ClN6O
• 平均质量: 370.83606
• 单一同位素质量: 370.13088694
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCc1n(cnn1)C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)CCc1nncn1C
• InChI: InChI=1S/C18H19ClN6O/c1-24-11-20-22-16(24)6-7-17(26)25-9-8-15-14(10-25)18(23-21-15)12-2-4-13(19)5-3-12/h2-5,11H,6-10H2,1H3,(H,21,23)
• InChIKey: MMHBALMRXDUEAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[3-(4-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
• 别名: 3-(4-chlorophenyl)-5-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.064763
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1030364
• LogD (pH = 7.4): 1.1032994
• Log P: 1.1033028
• 摩尔折射率: 102.2418 cm^3
• 极化性: 38.76977 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: -0.14
• LOG S: -3.09
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4