1-methyl-4-{5-[(3-methyl-1H-pyrazol-1-yl)methyl]-3-(2-phenylethyl)-1H-1,2,4-triazol-1-yl}piperidine

• ChemBase编号: 370703
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: c1(n(nc(n1)CCc1ccccc1)C1CCN(CC1)C)Cn1nc(cc1)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1Cn1ccc(n1)C)CCc1ccccc1
• InChI: InChI=1S/C21H28N6/c1-17-10-15-26(23-17)16-21-22-20(9-8-18-6-4-3-5-7-18)24-27(21)19-11-13-25(2)14-12-19/h3-7,10,15,19H,8-9,11-14,16H2,1-2H3
• InChIKey: UZMZLHZROIMQIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{5-[(3-methyl-1H-pyrazol-1-yl)methyl]-3-(2-phenylethyl)-1H-1,2,4-triazol-1-yl}piperidine
• IUPAC传统名: 1-methyl-4-{5-[(3-methylpyrazol-1-yl)methyl]-3-(2-phenylethyl)-1,2,4-triazol-1-yl}piperidine
• 别名: 1-methyl-4-[5-[(3-methyl-1H-pyrazol-1-yl)methyl]-3-(2-phenylethyl)-1H-1,2,4-triazol-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.12526886
• LogD (pH = 7.4): 1.6380525
• Log P: 2.8813574
• 摩尔折射率: 130.9684 cm^3
• 极化性: 41.06597 Å^3
• 极化表面积: 51.77 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: 2.98
• LOG S: -3.39
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6