5-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,3-dimethyl-1H-pyrazole

• ChemBase编号: 829817
• 分子式: C18H18ClN5O
• 平均质量: 355.82142
• 单一同位素质量: 355.1199879
• SMILES: c1(n(nc(c1)C)C)C(=O)N1Cc2c(n[nH]c2CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C18H18ClN5O/c1-11-9-16(23(2)22-11)18(25)24-8-7-15-14(10-24)17(21-20-15)12-3-5-13(19)6-4-12/h3-6,9H,7-8,10H2,1-2H3,(H,20,21)
• InChIKey: STNHZVJUGZWLIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,3-dimethyl-1H-pyrazole
• IUPAC传统名: 5-[3-(4-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,3-dimethylpyrazole
• 别名: 3-(4-chlorophenyl)-5-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.064639
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1472232
• LogD (pH = 7.4): 2.1474326
• Log P: 2.1474352
• 摩尔折射率: 109.4687 cm^3
• 极化性: 37.50637 Å^3
• 极化表面积: 66.81 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: 2.7
• LOG S: -5.94
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2