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

• ChemBase编号: 447910
• 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)c2nn(cc2)CC)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1ccn(n1)CC)CN1CCCC1
• InChI: InChI=1S/C20H31N7O/c1-3-26-14-9-17(23-26)20(28)25-12-7-16(8-13-25)19-22-21-18(27(19)4-2)15-24-10-5-6-11-24/h9,14,16H,3-8,10-13,15H2,1-2H3
• InChIKey: GMOGBGXCDHMPEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: -0.15
• LOG S: -3.19
• 极化表面积: 72.08 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7924725
• LogD (pH = 7.4): 0.5987901
• Log P: 0.7564465
• 摩尔折射率: 122.6737 cm^3
• 极化性: 41.21281 Å^3
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 6