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

• ChemBase编号: 583445
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: n1(c(nnc1C1CCN(C(=O)OC(C)C)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)OC(C)C)Cn1ccnc1C
• InChI: InChI=1S/C18H28N6O2/c1-5-24-16(12-23-11-8-19-14(23)4)20-21-17(24)15-6-9-22(10-7-15)18(25)26-13(2)3/h8,11,13,15H,5-7,9-10,12H2,1-4H3
• InChIKey: MMURNSIQHZYXSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 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: isopropyl 4-{4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine-1-carboxylate
• 别名: isopropyl 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): -0.27510464
• LogD (pH = 7.4): 0.50767505
• Log P: 0.7299775
• 摩尔折射率: 100.3353 cm^3
• 极化性: 37.583546 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: 0.95
• LOG S: -2.64
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 6