1-tert-butyl-3-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1H-pyrrole

• ChemBase编号: 742801
• 分子式: C21H23ClN4O
• 平均质量: 382.88652
• 单一同位素质量: 382.15603906
• SMILES: c1(C(=O)N2Cc3nc([nH]c3CC2)c2ccc(cc2)Cl)cn(cc1)C(C)(C)C
• Canonical SMILES: Clc1ccc(cc1)c1[nH]c2c(n1)CN(CC2)C(=O)c1ccn(c1)C(C)(C)C
• InChI: InChI=1S/C21H23ClN4O/c1-21(2,3)26-11-8-15(12-26)20(27)25-10-9-17-18(13-25)24-19(23-17)14-4-6-16(22)7-5-14/h4-8,11-12H,9-10,13H2,1-3H3,(H,23,24)
• InChIKey: PVSVSISJERZGOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-3-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1H-pyrrole
• IUPAC传统名: 1-tert-butyl-3-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrrole
• 别名: 5-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-2-(4-chlorophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.7367325
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.440947
• LogD (pH = 7.4): 3.672221
• Log P: 3.6762362
• 摩尔折射率: 118.64 cm^3
• 极化性: 41.483833 Å^3
• 极化表面积: 53.92 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: 2
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.21
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3