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

• ChemBase编号: 487757
• 分子式: C19H17N7O2
• 平均质量: 375.38398
• 单一同位素质量: 375.14437282
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C(=O)c1cc3n(nnn3)cc1)C2
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)c1ccn2c(c1)nnn2
• InChI: InChI=1S/C19H17N7O2/c1-28-14-4-2-12(3-5-14)18-20-15-7-8-25(11-16(15)21-18)19(27)13-6-9-26-17(10-13)22-23-24-26/h2-6,9-10H,7-8,11H2,1H3,(H,20,21)
• InChIKey: KOJMMWUARLLXQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-5-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 2-(4-methoxyphenyl)-5-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 7-{[2-(4-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]carbonyl}tetrazolo[1,5-a]pyridine

理论计算性质

JChem

• Acid pKa: 11.80445
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1253026
• LogD (pH = 7.4): 1.3820711
• Log P: 1.3866872
• 摩尔折射率: 124.9301 cm^3
• 极化性: 38.37392 Å^3
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.46
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 3