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

• ChemBase编号: 704465
• 分子式: C19H17N7O2
• 平均质量: 375.38398
• 单一同位素质量: 375.14437282
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cn3c(nnn3)cc2)C1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)c1ccc2n(c1)nnn2
• InChI: InChI=1S/C19H17N7O2/c1-28-14-5-2-12(3-6-14)18-15-11-25(9-8-16(15)20-22-18)19(27)13-4-7-17-21-23-24-26(17)10-13/h2-7,10H,8-9,11H2,1H3,(H,20,22)
• InChIKey: IHDNCGVNRLQSMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.119053
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.736068
• LogD (pH = 7.4): 1.7361733
• Log P: 1.7361747
• 摩尔折射率: 115.8475 cm^3
• 极化性: 39.031754 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: 1.7
• LOG S: -3.39
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 3