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

• ChemBase编号: 498415
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1cc(n2nnnc2C)ccc1)C1CCC1
• Canonical SMILES: O=C(c1cccc(c1)n1nnnc1C)N1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C19H21N7O/c1-12-20-23-24-26(12)15-7-3-6-14(10-15)19(27)25-9-8-17-16(11-25)18(22-21-17)13-4-2-5-13/h3,6-7,10,13H,2,4-5,8-9,11H2,1H3,(H,21,22)
• InChIKey: QBLXDOZKUCOMPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)-5-methyl-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-(3-{3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)-5-methyl-1,2,3,4-tetrazole
• 别名: 3-cyclobutyl-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: 14.372432
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5468758
• LogD (pH = 7.4): 1.5473021
• Log P: 1.5473076
• 摩尔折射率: 104.4946 cm^3
• 极化性: 38.018585 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: 1.51
• LOG S: -3.14
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 3