propyl 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate

• ChemBase编号: 406317
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)OCCC)CCC1)C
• Canonical SMILES: CCCOC(=O)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C16H24N6O2/c1-3-9-24-16(23)22-7-4-5-13(10-22)15-19-18-14(20(15)2)11-21-8-6-17-12-21/h6,8,12-13H,3-5,7,9-11H2,1-2H3
• InChIKey: HBUXIDRZHKNSCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.013511372
• LogD (pH = 7.4): 0.45125026
• Log P: 0.5119597
• 摩尔折射率: 91.0972 cm^3
• 极化性: 33.9925 Å^3
• 极化表面积: 78.07 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: 5
• 质子供体: 0
• Log P: 0.57
• LOG S: -2.11
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 6