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

• ChemBase编号: 658986
• 分子式: C19H30N6
• 平均质量: 342.4817
• 单一同位素质量: 342.25319499
• SMILES: n1(c(nnc1C1CCN(CC(C)(C)C)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: CC(CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1)(C)C
• InChI: InChI=1S/C19H30N6/c1-19(2,3)13-23-9-6-15(7-10-23)18-22-21-17(25(18)16-4-5-16)12-24-11-8-20-14-24/h8,11,14-16H,4-7,9-10,12-13H2,1-3H3
• InChIKey: UZDJIBXJARGBSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1125877
• LogD (pH = 7.4): -0.18570244
• Log P: 1.7184049
• 摩尔折射率: 101.4373 cm^3
• 极化性: 38.281643 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 1.69
• LOG S: -2.13
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6