3-(4-chloro-1H-pyrazol-1-yl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}propanamide

• ChemBase编号: 577246
• 分子式: C13H16ClN5O
• 平均质量: 293.75204
• 单一同位素质量: 293.10433784
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)CCn1ncc(c1)Cl
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)CCn1ncc(c1)Cl
• InChI: InChI=1S/C13H16ClN5O/c14-10-7-16-18(9-10)6-4-13(20)17-12-8-15-11-3-1-2-5-19(11)12/h7-9H,1-6H2,(H,17,20)
• InChIKey: JAAMEOBCRISAJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-1H-pyrazol-1-yl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}propanamide
• IUPAC传统名: 3-(4-chloropyrazol-1-yl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}propanamide
• 别名: 3-(4-chloro-1H-pyrazol-1-yl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.789415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.46263245
• LogD (pH = 7.4): 1.1129872
• Log P: 1.1435819
• 摩尔折射率: 87.8693 cm^3
• 极化性: 28.719988 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.61
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4