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

• ChemBase编号: 865681
• 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(C)C)CC1)Cn1cncc1)C
• Canonical SMILES: CC(OC(=O)N1CCC(CC1)c1nnc(n1C)Cn1cncc1)C
• InChI: InChI=1S/C16H24N6O2/c1-12(2)24-16(23)22-7-4-13(5-8-22)15-19-18-14(20(15)3)10-21-9-6-17-11-21/h6,9,11-13H,4-5,7-8,10H2,1-3H3
• InChIKey: FHCXHKAQIXURPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• IUPAC传统名: isopropyl 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• 别名: isopropyl 4-[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): -0.27537414
• LogD (pH = 7.4): 0.18939532
• Log P: 0.2501048
• 摩尔折射率: 91.146 cm^3
• 极化性: 33.992577 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: 0.34
• LOG S: -3.22
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 5