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

• ChemBase编号: 644902
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1nnn(c1)CCCc1ccccc1)C
• Canonical SMILES: O=C(N(Cc1c(C)nn(c1C)C)C)c1nnn(c1)CCCc1ccccc1
• InChI: InChI=1S/C20H26N6O/c1-15-18(16(2)25(4)22-15)13-24(3)20(27)19-14-26(23-21-19)12-8-11-17-9-6-5-7-10-17/h5-7,9-10,14H,8,11-13H2,1-4H3
• InChIKey: NLDKUFVOYRZALI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(3-phenylpropyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-1-(3-phenylpropyl)-N-[(trimethylpyrazol-4-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-1-(3-phenylpropyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-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): 2.6429687
• LogD (pH = 7.4): 2.6450143
• Log P: 2.6450405
• 摩尔折射率: 129.044 cm^3
• 极化性: 39.438038 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.81
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7