N'-(3-chlorophenyl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}pentanediamide

• ChemBase编号: 719644
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)CCCC(=O)Nc1cc(Cl)ccc1
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)CCCC(=O)Nc1cccc(c1)Cl
• InChI: InChI=1S/C18H21ClN4O2/c19-13-5-3-6-14(11-13)21-17(24)8-4-9-18(25)22-16-12-20-15-7-1-2-10-23(15)16/h3,5-6,11-12H,1-2,4,7-10H2,(H,21,24)(H,22,25)
• InChIKey: HHPUTPHXHPFFNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3-chlorophenyl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}pentanediamide
• IUPAC传统名: N'-(3-chlorophenyl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}pentanediamide
• 别名: N-(3-chlorophenyl)-N'-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)pentanediamide

理论计算性质

JChem

• Acid pKa: 13.547745
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8263122
• LogD (pH = 7.4): 2.4771914
• Log P: 2.5078676
• 摩尔折射率: 98.5392 cm^3
• 极化性: 36.724182 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.87
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6