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

• ChemBase编号: 688948
• 分子式: C20H25N7O2
• 平均质量: 395.4582
• 单一同位素质量: 395.20697308
• SMILES: n1(c(nnc1C1CCN(C(=O)Cc2onc(c2)C)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1)Cc1onc(c1)C
• InChI: InChI=1S/C20H25N7O2/c1-14-10-17(29-24-14)11-19(28)26-7-4-15(5-8-26)20-23-22-18(27(20)16-2-3-16)12-25-9-6-21-13-25/h6,9-10,13,15-16H,2-5,7-8,11-12H2,1H3
• InChIKey: UELPSFABJWHUAV-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-(3-methyl-1,2-oxazol-5-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-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(3-methylisoxazol-5-yl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9522078
• LogD (pH = 7.4): -0.48745722
• Log P: -0.42674825
• 摩尔折射率: 108.1991 cm^3
• 极化性: 39.925064 Å^3
• 极化表面积: 94.87 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: 6
• 质子供体: 0
• Log P: -0.63
• LOG S: -2.85
• 极化表面积: 94.87 Å^2
• 可自由旋转的化学键: 6