6-chloro-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2-methylimidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 775878
• 分子式: C17H18ClN5O
• 平均质量: 343.81072
• 单一同位素质量: 343.1199879
• SMILES: n12c(c(nc1ccc(c2)Cl)C)C(=O)NCC1(CC1)Cn1cncc1
• Canonical SMILES: Clc1ccc2n(c1)c(C(=O)NCC1(CC1)Cn1cncc1)c(n2)C
• InChI: InChI=1S/C17H18ClN5O/c1-12-15(23-8-13(18)2-3-14(23)21-12)16(24)20-9-17(4-5-17)10-22-7-6-19-11-22/h2-3,6-8,11H,4-5,9-10H2,1H3,(H,20,24)
• InChIKey: QXCIXJFPOKVQGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2-methylimidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: 6-chloro-N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}-2-methylimidazo[1,2-a]pyridine-3-carboxamide
• 别名: 6-chloro-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2-methylimidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.920348
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.36764488
• LogD (pH = 7.4): 0.8951537
• Log P: 0.96411765
• 摩尔折射率: 92.9483 cm^3
• 极化性: 34.693275 Å^3
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.21
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5