2-[1-({1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]ethan-1-ol

• ChemBase编号: 572246
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CCC(Cn2nnc(c2)CCO)CC1
• Canonical SMILES: OCCc1nnn(c1)CC1CCN(CC1)C(=O)c1cc(nn1CC)C(C)C
• InChI: InChI=1S/C19H30N6O2/c1-4-25-18(11-17(21-25)14(2)3)19(27)23-8-5-15(6-9-23)12-24-13-16(7-10-26)20-22-24/h11,13-15,26H,4-10,12H2,1-3H3
• InChIKey: OHNKBOPOCNXYAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-({1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]ethan-1-ol
• IUPAC传统名: 2-(1-{[1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)ethanol
• 别名: 2-[1-({1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.524856
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2193286
• LogD (pH = 7.4): 1.219401
• Log P: 1.219402
• 摩尔折射率: 126.8447 cm^3
• 极化性: 39.05709 Å^3
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.12
• LOG S: -3.14
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 7