1-{4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 734041
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: n1(c(nnc1C1CCN(C(=O)C)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C16H22N6O/c1-12(23)21-7-4-13(5-8-21)16-19-18-15(22(16)14-2-3-14)10-20-9-6-17-11-20/h6,9,11,13-14H,2-5,7-8,10H2,1H3
• InChIKey: GKFHMLSNEQRBGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: 1-acetyl-4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 摩尔折射率: 87.5662 cm^3
• 极化性: 32.550896 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2024596
• LogD (pH = 7.4): -0.73771363
• Log P: -0.67700475

Provided by Chembridge

• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: -0.67
• LOG S: -2.23