5-[3-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-1-phenyl-1H-1,2,3,4-tetrazole

• ChemBase编号: 672421
• 分子式: C17H21N7
• 平均质量: 323.39554
• 单一同位素质量: 323.18584371
• SMILES: c1(n(nnn1)c1ccccc1)N1Cc2c(n[nH]c2CC1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c2c1CN(CC2)c1nnnn1c1ccccc1)C
• InChI: InChI=1S/C17H21N7/c1-12(2)10-16-14-11-23(9-8-15(14)18-19-16)17-20-21-22-24(17)13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,18,19)
• InChIKey: ZBCHGBQJYHZRKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-1-phenyl-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-[3-(2-methylpropyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-1-phenyl-1,2,3,4-tetrazole
• 别名: 3-isobutyl-5-(1-phenyl-1H-tetrazol-5-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.754155
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1248512
• LogD (pH = 7.4): 3.1262848
• Log P: 3.126303
• 摩尔折射率: 96.8603 cm^3
• 极化性: 35.190258 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.46
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4