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

• ChemBase编号: 657277
• 分子式: C19H26N8O
• 平均质量: 382.46274
• 单一同位素质量: 382.22295749
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)CCc2cn(nc2)C)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)Cn1cncc1)CCc1cnn(c1)C
• InChI: InChI=1S/C19H26N8O/c1-24-11-15(10-21-24)5-6-18(28)27-8-3-4-16(12-27)19-23-22-17(25(19)2)13-26-9-7-20-14-26/h7,9-11,14,16H,3-6,8,12-13H2,1-2H3
• InChIKey: CKJVNYPVNJAWCN-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}-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8054677
• LogD (pH = 7.4): -0.340604
• Log P: -0.2798933
• 摩尔折射率: 118.4273 cm^3
• 极化性: 39.60587 Å^3
• 极化表面积: 86.66 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: 5
• 质子供体: 0
• Log P: -0.42
• LOG S: -2.94
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 6