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

• ChemBase编号: 731577
• 分子式: C17H26N6
• 平均质量: 314.42854
• 单一同位素质量: 314.22189486
• SMILES: n1(c(nnc1C1CCN(CC1)CCC)Cn1cncc1)C1CC1
• Canonical SMILES: CCCN1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C17H26N6/c1-2-8-21-9-5-14(6-10-21)17-20-19-16(23(17)15-3-4-15)12-22-11-7-18-13-22/h7,11,13-15H,2-6,8-10,12H2,1H3
• InChIKey: KBXCXEQMPLZLOB-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-propylpiperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-propylpiperidine
• 别名: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-propylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7840118
• LogD (pH = 7.4): -0.76059633
• Log P: 0.97543126
• 摩尔折射率: 92.5676 cm^3
• 极化性: 34.600163 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: 0.99
• LOG S: -1.33
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6