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

• ChemBase编号: 636216
• 分子式: C15H21N7O
• 平均质量: 315.37354
• 单一同位素质量: 315.18075833
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N1Cc2c(n[nH]c2)CC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C15H21N7O/c23-15(21-5-3-13-12(9-21)7-17-18-13)14-10-22(20-19-14)8-11-2-1-4-16-6-11/h7,10-11,16H,1-6,8-9H2,(H,17,18)
• InChIKey: UZBKAHTZSPRKKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-1,2,3-triazol-1-yl)methyl]piperidine
• IUPAC传统名: 3-[(4-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,2,3-triazol-1-yl)methyl]piperidine
• 别名: 5-{[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.643755
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2827334
• LogD (pH = 7.4): -2.8118737
• Log P: -0.051642515
• 摩尔折射率: 97.7256 cm^3
• 极化性: 32.1124 Å^3
• 极化表面积: 91.73 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: 2
• Log P: -1.03
• LOG S: -1.93
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 3