1-(3-ethyl-1H-pyrazole-5-carbonyl)-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 860518
• 分子式: C20H31N7O
• 平均质量: 385.50644
• 单一同位素质量: 385.25900865
• SMILES: n1(c(nnc1C1CCN(C(=O)c2[nH]nc(c2)CC)CC1)CN1CCCC1)CC
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)N1CCC(CC1)c1nnc(n1CC)CN1CCCC1
• InChI: InChI=1S/C20H31N7O/c1-3-16-13-17(22-21-16)20(28)26-11-7-15(8-12-26)19-24-23-18(27(19)4-2)14-25-9-5-6-10-25/h13,15H,3-12,14H2,1-2H3,(H,21,22)
• InChIKey: WDWHYTAEUVPZTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethyl-1H-pyrazole-5-carbonyl)-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(5-ethyl-2H-pyrazole-3-carbonyl)-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(3-ethyl-1H-pyrazol-5-yl)carbonyl]-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• Acid pKa: 9.785778
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9070417
• LogD (pH = 7.4): 0.48262656
• Log P: 0.64201933
• 摩尔折射率: 112.177 cm^3
• 极化性: 41.210686 Å^3
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.4
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 6