N-{4-[({5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}carbamoyl)methyl]phenyl}cyclopropanecarboxamide

• ChemBase编号: 718002
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)Cc1ccc(NC(=O)C2CC2)cc1
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)Cc1ccc(cc1)NC(=O)C1CC1
• InChI: InChI=1S/C19H22N4O2/c24-18(22-17-12-20-16-3-1-2-10-23(16)17)11-13-4-8-15(9-5-13)21-19(25)14-6-7-14/h4-5,8-9,12,14H,1-3,6-7,10-11H2,(H,21,25)(H,22,24)
• InChIKey: BCFZENOJSBFTDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[({5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}carbamoyl)methyl]phenyl}cyclopropanecarboxamide
• IUPAC传统名: N-{4-[({5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}carbamoyl)methyl]phenyl}cyclopropanecarboxamide
• 别名: N-{4-[2-oxo-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-ylamino)ethyl]phenyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.535676
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3724425
• LogD (pH = 7.4): 2.0215297
• Log P: 2.051936
• 摩尔折射率: 96.9469 cm^3
• 极化性: 35.938305 Å^3
• 极化表面积: 76.02 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: 2
• Log P: 1.03
• LOG S: -2.55
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5