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

• ChemBase编号: 829627
• 分子式: C17H26N6
• 平均质量: 314.42854
• 单一同位素质量: 314.22189486
• SMILES: n1(c(nnc1C1CCN(CC2CC2)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)CC1CC1)Cn1cncc1
• InChI: InChI=1S/C17H26N6/c1-2-23-16(12-22-10-7-18-13-22)19-20-17(23)15-5-8-21(9-6-15)11-14-3-4-14/h7,10,13-15H,2-6,8-9,11-12H2,1H3
• InChIKey: WSRLAUQUVNUXOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(cyclopropylmethyl)-4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(cyclopropylmethyl)-4-[4-ethyl-5-(1H-imidazol-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): -3.0568154
• LogD (pH = 7.4): -1.119716
• Log P: 0.76792157
• 摩尔折射率: 92.7744 cm^3
• 极化性: 34.600376 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: 1.38
• LOG S: -1.66
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6