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

• ChemBase编号: 424943
• 分子式: C18H21ClN4O
• 平均质量: 344.83854
• 单一同位素质量: 344.14038899
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C(=O)[C@@H]1C[C@H](N)CC1)C2
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H21ClN4O/c19-13-4-1-11(2-5-13)17-21-15-7-8-23(10-16(15)22-17)18(24)12-3-6-14(20)9-12/h1-2,4-5,12,14H,3,6-10,20H2,(H,21,22)/t12-,14+/m0/s1
• InChIKey: ABXLBMILKCMIOR-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.750236
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6200213
• LogD (pH = 7.4): -0.9843757
• Log P: 1.5081826
• 摩尔折射率: 104.4366 cm^3
• 极化性: 37.11786 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: 1.47
• LOG S: -2.97
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 2