3-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1-(difluoromethyl)-1H-pyrazole

• ChemBase编号: 356409
• 分子式: C17H14ClF2N5O
• 平均质量: 377.7757664
• 单一同位素质量: 377.08549421
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1Cc2nc([nH]c2CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1[nH]c2c(n1)CN(CC2)C(=O)c1ccn(n1)C(F)F
• InChI: InChI=1S/C17H14ClF2N5O/c18-11-3-1-10(2-4-11)15-21-12-5-7-24(9-14(12)22-15)16(26)13-6-8-25(23-13)17(19)20/h1-4,6,8,17H,5,7,9H2,(H,21,22)
• InChIKey: DYICWQUEEGHTQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1-(difluoromethyl)-1H-pyrazole
• IUPAC传统名: 3-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1-(difluoromethyl)pyrazole
• 别名: 2-(4-chlorophenyl)-5-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.736721
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.823903
• LogD (pH = 7.4): 3.05517
• Log P: 3.059185
• 摩尔折射率: 113.7192 cm^3
• 极化性: 34.705643 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.49
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3