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

• ChemBase编号: 861272
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CCc2ccccc2)CC1)C)Cn1nccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1cccn1)CCc1ccccc1
• InChI: InChI=1S/C21H26N6O/c1-25-19(16-27-13-5-12-22-27)23-24-21(25)18-10-14-26(15-11-18)20(28)9-8-17-6-3-2-4-7-17/h2-7,12-13,18H,8-11,14-16H2,1H3
• InChIKey: LDKLEWYCZHASRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-phenylpropan-1-one
• IUPAC传统名: 1-{4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-3-phenylpropan-1-one
• 别名: 4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(3-phenylpropanoyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4587032
• LogD (pH = 7.4): 1.4589895
• Log P: 1.4589932
• 摩尔折射率: 120.7298 cm^3
• 极化性: 40.99512 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.63
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6