N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(3-phenylpropyl)-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 371510
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N(Cc1cn(nc1)C)C(C)C
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)c1nnn(c1)CCCc1ccccc1)C(C)C
• InChI: InChI=1S/C20H26N6O/c1-16(2)26(14-18-12-21-24(3)13-18)20(27)19-15-25(23-22-19)11-7-10-17-8-5-4-6-9-17/h4-6,8-9,12-13,15-16H,7,10-11,14H2,1-3H3
• InChIKey: AOOOHZNSPCLULK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(3-phenylpropyl)-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-isopropyl-N-[(1-methylpyrazol-4-yl)methyl]-1-(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: N-isopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0874114
• LogD (pH = 7.4): 3.0874908
• Log P: 3.087492
• 摩尔折射率: 128.4702 cm^3
• 极化性: 39.59523 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.01
• LOG S: -4.36
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7