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

• ChemBase编号: 366114
• 分子式: C19H20ClN5O
• 平均质量: 369.848
• 单一同位素质量: 369.13563797
• SMILES: c12c(n[nH]c2CCN(C(=O)C(Cn2nccc2)C)C1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)C(Cn1cccn1)C
• InChI: InChI=1S/C19H20ClN5O/c1-13(11-25-9-2-8-21-25)19(26)24-10-7-17-16(12-24)18(23-22-17)14-3-5-15(20)6-4-14/h2-6,8-9,13H,7,10-12H2,1H3,(H,22,23)
• InChIKey: TTWQIMQCJZKDDM-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]-2-methyl-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(4-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-methyl-3-(pyrazol-1-yl)propan-1-one
• 别名: 3-(4-chlorophenyl)-5-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.064761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6962366
• LogD (pH = 7.4): 2.6964605
• Log P: 2.6964633
• 摩尔折射率: 113.102 cm^3
• 极化性: 39.713917 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: 2.45
• LOG S: -5.01
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4