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

• ChemBase编号: 737356
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(C(=O)OC(C)C)CCC1)C
• Canonical SMILES: CC(OC(=O)N1CCCC(C1)c1nnc(n1C)Cn1ccnc1C)C
• InChI: InChI=1S/C17H26N6O2/c1-12(2)25-17(24)23-8-5-6-14(10-23)16-20-19-15(21(16)4)11-22-9-7-18-13(22)3/h7,9,12,14H,5-6,8,10-11H2,1-4H3
• InChIKey: HXHQSDSNZVGBQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine-1-carboxylate
• IUPAC传统名: isopropyl 3-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine-1-carboxylate
• 别名: isopropyl 3-{4-methyl-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): -0.47600868
• LogD (pH = 7.4): 0.30677408
• Log P: 0.529077
• 摩尔折射率: 95.4327 cm^3
• 极化性: 35.7502 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: 0.46
• LOG S: -2.12
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 5