1-[(2S)-2-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 504778
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C(=O)[C@H]1N(C(=O)C)CCC1)C2
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)[C@@H]1CCCN1C(=O)C
• InChI: InChI=1S/C19H21ClN4O2/c1-12(25)24-9-2-3-17(24)19(26)23-10-8-15-16(11-23)22-18(21-15)13-4-6-14(20)7-5-13/h4-7,17H,2-3,8-11H2,1H3,(H,21,22)/t17-/m0/s1
• InChIKey: UREQQBRXXIHLMZ-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S)-2-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[(2S)-2-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrrolidin-1-yl]ethanone
• 别名: 5-(1-acetyl-L-prolyl)-2-(4-chlorophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.736874
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.96530956
• LogD (pH = 7.4): 1.1966714
• Log P: 1.2006885
• 摩尔折射率: 109.4949 cm^3
• 极化性: 38.661346 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 1.24
• LOG S: -2.98
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2