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

• ChemBase编号: 358074
• 分子式: C19H35N5
• 平均质量: 333.5147
• 单一同位素质量: 333.28924615
• SMILES: n1(c(nnc1C1CCN(CC(C)(C)C)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1CN1CCCC1)C1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C19H35N5/c1-5-24-17(14-22-10-6-7-11-22)20-21-18(24)16-8-12-23(13-9-16)15-19(2,3)4/h16H,5-15H2,1-4H3
• InChIKey: YFOFJPRTIKNZDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropyl)-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(2,2-dimethylpropyl)-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(2,2-dimethylpropyl)-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): -2.749691
• LogD (pH = 7.4): 0.14031208
• Log P: 2.1271634
• 摩尔折射率: 102.5943 cm^3
• 极化性: 39.00934 Å^3
• 极化表面积: 37.19 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: 3.21
• LOG S: -3.37
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6