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

• ChemBase编号: 425903
• 分子式: C16H29N5
• 平均质量: 291.43496
• 单一同位素质量: 291.24229595
• SMILES: n1(c(nnc1C1CCN(CC1)CC)CN1CCCC1)CC
• Canonical SMILES: CCN1CCC(CC1)c1nnc(n1CC)CN1CCCC1
• InChI: InChI=1S/C16H29N5/c1-3-19-11-7-14(8-12-19)16-18-17-15(21(16)4-2)13-20-9-5-6-10-20/h14H,3-13H2,1-2H3
• InChIKey: HSGACATVPMRIAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.7659092
• LogD (pH = 7.4): -0.65898913
• Log P: 0.86166734
• 摩尔折射率: 89.2006 cm^3
• 极化性: 33.479317 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 1.98
• LOG S: -2.01
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5