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

• ChemBase编号: 388375
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)Cc2onc(c2)C)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)Cn1cncc1)Cc1onc(c1)C
• InChI: InChI=1S/C18H23N7O2/c1-13-8-15(27-22-13)9-17(26)25-6-3-4-14(10-25)18-21-20-16(23(18)2)11-24-7-5-19-12-24/h5,7-8,12,14H,3-4,6,9-11H2,1-2H3
• InChIKey: VPCGYZACVKEMTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-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-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-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): -1.2618811
• LogD (pH = 7.4): -0.7971148
• Log P: -0.7364053
• 摩尔折射率: 100.8339 cm^3
• 极化性: 36.978558 Å^3
• 极化表面积: 94.87 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: 6
• 质子供体: 0
• Log P: -0.56
• LOG S: -2.73
• 极化表面积: 94.87 Å^2
• 可自由旋转的化学键: 5