3-(3-chlorophenyl)-5-{imidazo[1,2-a]pyrimidine-2-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 630637
• 分子式: C19H15ClN6O
• 平均质量: 378.815
• 单一同位素质量: 378.09958681
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1Cc2c(n[nH]c2CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)c1cn2c(n1)nccc2
• InChI: InChI=1S/C19H15ClN6O/c20-13-4-1-3-12(9-13)17-14-10-25(8-5-15(14)23-24-17)18(27)16-11-26-7-2-6-21-19(26)22-16/h1-4,6-7,9,11H,5,8,10H2,(H,23,24)
• InChIKey: DCXSFWYUTFWASK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorophenyl)-5-{imidazo[1,2-a]pyrimidine-2-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(3-chlorophenyl)-5-{imidazo[1,2-a]pyrimidine-2-carbonyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(3-chlorophenyl)-5-(imidazo[1,2-a]pyrimidin-2-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.033815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8880066
• LogD (pH = 7.4): 1.8881019
• Log P: 1.8881032
• 摩尔折射率: 104.4559 cm^3
• 极化性: 39.260326 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.76
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 2