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

• ChemBase编号: 837130
• 分子式: C18H29N7
• 平均质量: 343.46976
• 单一同位素质量: 343.24844396
• SMILES: n1(c(nnc1C1CCN(Cc2ncc[nH]2)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ncc[nH]1)CN1CCCC1
• InChI: InChI=1S/C18H29N7/c1-2-25-17(14-23-9-3-4-10-23)21-22-18(25)15-5-11-24(12-6-15)13-16-19-7-8-20-16/h7-8,15H,2-6,9-14H2,1H3,(H,19,20)
• InChIKey: SNOBXAALJUBLHU-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-(1H-imidazol-2-ylmethyl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1H-imidazol-2-ylmethyl)piperidine
• 别名: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1H-imidazol-2-ylmethyl)piperidine

理论计算性质

JChem

• Acid pKa: 12.618491
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.709262
• LogD (pH = 7.4): -0.11781439
• Log P: 0.18402894
• 摩尔折射率: 101.3464 cm^3
• 极化性: 38.045326 Å^3
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -1.56
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 6