2-(1-{[1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol

• ChemBase编号: 425933
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1([nH]nc2c1CCCC2)C(=O)N1CCC(Cn2nnc(c2)CCO)CC1
• Canonical SMILES: OCCc1nnn(c1)CC1CCN(CC1)C(=O)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C18H26N6O2/c25-10-7-14-12-24(22-19-14)11-13-5-8-23(9-6-13)18(26)17-15-3-1-2-4-16(15)20-21-17/h12-13,25H,1-11H2,(H,20,21)
• InChIKey: QPBRJLLZDXCVEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{[1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)ethanol
• 别名: 2-(1-{[1-(4,5,6,7-tetrahydro-2H-indazol-3-ylcarbonyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)ethanol

理论计算性质

JChem

• Acid pKa: 11.335891
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6900891
• LogD (pH = 7.4): 0.6901454
• Log P: 0.6901958
• 摩尔折射率: 110.1456 cm^3
• 极化性: 36.511444 Å^3
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.62
• LOG S: -2.59
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 5