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

• ChemBase编号: 339595
• 分子式: C19H32N6O
• 平均质量: 360.49698
• 单一同位素质量: 360.26375967
• SMILES: n1(c(nnc1C1CCN(C(=O)N2CCCC2)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)N1CCCC1)CN1CCCC1
• InChI: InChI=1S/C19H32N6O/c1-2-25-17(15-22-9-3-4-10-22)20-21-18(25)16-7-13-24(14-8-16)19(26)23-11-5-6-12-23/h16H,2-15H2,1H3
• InChIKey: OYGLMGWFHVHPSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2975602
• LogD (pH = 7.4): 0.09370139
• Log P: 0.2513578
• 摩尔折射率: 104.7343 cm^3
• 极化性: 39.180817 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.33
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 4