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

• ChemBase编号: 717965
• 分子式: C19H20ClN5O
• 平均质量: 369.848
• 单一同位素质量: 369.13563797
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCc1cn(nc1)C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C19H20ClN5O/c1-24-11-13(10-21-24)2-7-18(26)25-9-8-17-16(12-25)19(23-22-17)14-3-5-15(20)6-4-14/h3-6,10-11H,2,7-9,12H2,1H3,(H,22,23)
• InChIKey: PSOZMDBCWAUXBP-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-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[3-(4-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: 3-(4-chlorophenyl)-5-[3-(1-methyl-1H-pyrazol-4-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5206022
• LogD (pH = 7.4): 2.5207953
• Log P: 2.520798
• 摩尔折射率: 113.6521 cm^3
• 极化性: 39.632195 Å^3
• 极化表面积: 66.81 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: 1.35
• LOG S: -5.49
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4