5-methyl-1-{3-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenyl}-1H-1,2,3,4-tetrazole

• ChemBase编号: 480591
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1cc(n2nnnc2C)ccc1)C(C)C
• Canonical SMILES: O=C(c1cccc(c1)n1nnnc1C)N1CCc2c(C1)c(n[nH]2)C(C)C
• InChI: InChI=1S/C18H21N7O/c1-11(2)17-15-10-24(8-7-16(15)20-21-17)18(26)13-5-4-6-14(9-13)25-12(3)19-22-23-25/h4-6,9,11H,7-8,10H2,1-3H3,(H,20,21)
• InChIKey: ITHTXJJYXFQECF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-{3-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenyl}-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-(3-{3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)-5-methyl-1,2,3,4-tetrazole
• 别名: 3-isopropyl-5-[3-(5-methyl-1H-tetrazol-1-yl)benzoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.406942
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.565978
• LogD (pH = 7.4): 1.5664587
• Log P: 1.5664649
• 摩尔折射率: 101.6958 cm^3
• 极化性: 36.90354 Å^3
• 极化表面积: 92.59 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: 5
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.98
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 3