(1S,3R)-3-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]cyclohexan-1-amine

• ChemBase编号: 662773
• 分子式: C19H23ClN4O
• 平均质量: 358.86512
• 单一同位素质量: 358.15603906
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C(=O)[C@H]1C[C@@H](N)CCC1)C2
• Canonical SMILES: N[C@H]1CCC[C@H](C1)C(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H23ClN4O/c20-14-6-4-12(5-7-14)18-22-16-8-9-24(11-17(16)23-18)19(25)13-2-1-3-15(21)10-13/h4-7,13,15H,1-3,8-11,21H2,(H,22,23)/t13-,15+/m1/s1
• InChIKey: WIJDMQGQUZPJNA-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]cyclohexan-1-amine
• IUPAC传统名: (1S,3R)-3-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]cyclohexan-1-amine
• 别名: ((1S*,3R*)-3-{[2-(4-chlorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]carbonyl}cyclohexyl)amine

理论计算性质

JChem

• Acid pKa: 11.7502575
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1754669
• LogD (pH = 7.4): -0.54024416
• Log P: 1.9526474
• 摩尔折射率: 109.0376 cm^3
• 极化性: 38.958504 Å^3
• 极化表面积: 75.01 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: 3
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.56
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 2