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

• ChemBase编号: 579304
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1(c(nnc1C1CCN(C(=O)N2CCCC2)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)N1CCCC1)Cn1cncc1
• InChI: InChI=1S/C18H27N7O/c1-2-25-16(13-22-12-7-19-14-22)20-21-17(25)15-5-10-24(11-6-15)18(26)23-8-3-4-9-23/h7,12,14-15H,2-6,8-11,13H2,1H3
• InChIKey: PBHXBWZPHGLDGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(pyrrolidine-1-carbonyl)piperidine
• 别名: 4-[4-ethyl-5-(1H-imidazol-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): -0.791625
• LogD (pH = 7.4): -0.32686648
• Log P: -0.26615727
• 摩尔折射率: 101.1147 cm^3
• 极化性: 37.370255 Å^3
• 极化表面积: 72.08 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: 0.79
• LOG S: -2.48
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 4