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

• ChemBase编号: 545482
• 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)c2n(ncc2)CC)CC1)CN1CCCCC1)C
• Canonical SMILES: CCn1nccc1C(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C20H31N7O/c1-3-27-17(7-10-21-27)20(28)26-13-8-16(9-14-26)19-23-22-18(24(19)2)15-25-11-5-4-6-12-25/h7,10,16H,3-6,8-9,11-15H2,1-2H3
• InChIKey: WICKTJDJLJHPAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.033306
• LogD (pH = 7.4): 0.25954443
• Log P: 0.378358
• 摩尔折射率: 122.7756 cm^3
• 极化性: 41.21055 Å^3
• 极化表面积: 72.08 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: 0
• Log P: -0.12
• LOG S: -3.22
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 5