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

• ChemBase编号: 571255
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: n1(c(nnc1C1CCN(CC1)C)Cn1cncc1)C1CC1
• Canonical SMILES: CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C15H22N6/c1-19-7-4-12(5-8-19)15-18-17-14(21(15)13-2-3-13)10-20-9-6-16-11-20/h6,9,11-13H,2-5,7-8,10H2,1H3
• InChIKey: WEUDKCOYLFDWSQ-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-methylpiperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-methylpiperidine
• 别名: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.3151608
• LogD (pH = 7.4): -1.1026138
• Log P: 0.096100904
• 摩尔折射率: 83.295 cm^3
• 极化性: 30.921299 Å^3
• 极化表面积: 51.77 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: -0.07
• LOG S: -1.53
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4