6-chloro-N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 834627
• 分子式: C18H20ClN5O
• 平均质量: 357.8373
• 单一同位素质量: 357.13563797
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)NCC1(Cn2nc(cc2C)C)CC1
• Canonical SMILES: Clc1ccc2n(c1)cc(n2)C(=O)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C18H20ClN5O/c1-12-7-13(2)24(22-12)11-18(5-6-18)10-20-17(25)15-9-23-8-14(19)3-4-16(23)21-15/h3-4,7-9H,5-6,10-11H2,1-2H3,(H,20,25)
• InChIKey: JKXBXZMASQNFCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.664074
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9448589
• LogD (pH = 7.4): 1.9520895
• Log P: 1.9521822
• 摩尔折射率: 108.9004 cm^3
• 极化性: 36.442024 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: 2.59
• LOG S: -4.02
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5