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

• ChemBase编号: 692632
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: n1(c(nnc1C1CCN(C(=O)Cn2cncc2)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C1CC1)Cn1ccnc1)Cn1ccnc1
• InChI: InChI=1S/C19H24N8O/c28-18(12-25-10-6-21-14-25)26-7-3-15(4-8-26)19-23-22-17(27(19)16-1-2-16)11-24-9-5-20-13-24/h5-6,9-10,13-16H,1-4,7-8,11-12H2
• InChIKey: LZJILKLDYRGLFQ-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-(1H-imidazol-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}-2-(imidazol-1-yl)ethanone
• 别名: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1H-imidazol-1-ylacetyl)piperidine

理论计算性质

Provided by Chembridge

• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: -0.95
• LOG S: -2.47

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9464889
• LogD (pH = 7.4): -1.0173095
• Log P: -0.8972239
• 摩尔折射率: 104.9166 cm^3
• 极化性: 38.97214 Å^3
• 极化表面积: 86.66 Å^2