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

• ChemBase编号: 706420
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1(c(nnc1C1CCN(C(=O)C(C)(C)C)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: O=C(C(C)(C)C)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C19H28N6O/c1-19(2,3)18(26)24-9-6-14(7-10-24)17-22-21-16(25(17)15-4-5-15)12-23-11-8-20-13-23/h8,11,13-15H,4-7,9-10,12H2,1-3H3
• InChIKey: SAPXCNZCUNJGIB-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}-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-{4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2,2-dimethylpropan-1-one
• 别名: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2,2-dimethylpropanoyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.59707606
• LogD (pH = 7.4): 1.0618228
• Log P: 1.1225317
• 摩尔折射率: 101.2686 cm^3
• 极化性: 38.057877 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 0.56
• LOG S: -2.28
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5