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

• ChemBase编号: 850136
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n1(c(nnc1C1CCN(C(=O)C2(CC2)C)CC1)Cn1cncc1)C
• Canonical SMILES: O=C(C1(C)CC1)N1CCC(CC1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C17H24N6O/c1-17(5-6-17)16(24)23-8-3-13(4-9-23)15-20-19-14(21(15)2)11-22-10-7-18-12-22/h7,10,12-13H,3-6,8-9,11H2,1-2H3
• InChIKey: QOGWOZISTWLATL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.33223855
• LogD (pH = 7.4): 0.13253172
• Log P: 0.19324122
• 摩尔折射率: 92.2552 cm^3
• 极化性: 34.38593 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.27
• LOG S: -3.13
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4