methyl 4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine-1-carboxylate

• ChemBase编号: 772182
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: n1(c(nnc1C1CCN(C(=O)OC)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: COC(=O)N1CCC(CC1)c1nnc(n1CC)Cn1ccnc1C
• InChI: InChI=1S/C16H24N6O2/c1-4-22-14(11-21-10-7-17-12(21)2)18-19-15(22)13-5-8-20(9-6-13)16(23)24-3/h7,10,13H,4-6,8-9,11H2,1-3H3
• InChIKey: XLKXWHFJOHMSIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine-1-carboxylate
• IUPAC传统名: methyl 4-{4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine-1-carboxylate
• 别名: methyl 4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)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): -1.0484877
• LogD (pH = 7.4): -0.26570794
• Log P: -0.043405473
• 摩尔折射率: 91.1679 cm^3
• 极化性: 33.91786 Å^3
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.07
• LOG S: -2.99
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 5