N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-phenyl-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 793582
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)NCc1c(n(nc1C)CCC)C
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)c1cnnn1c1ccccc1)C
• InChI: InChI=1S/C18H22N6O/c1-4-10-23-14(3)16(13(2)21-23)11-19-18(25)17-12-20-22-24(17)15-8-6-5-7-9-15/h5-9,12H,4,10-11H2,1-3H3,(H,19,25)
• InChIKey: VKDPOPIQSSWGBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-phenyl-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-3-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-phenyl-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.542448
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.033167
• LogD (pH = 7.4): 2.0350766
• Log P: 2.035101
• 摩尔折射率: 109.1591 cm^3
• 极化性: 36.576515 Å^3
• 极化表面积: 77.63 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: 1
• Log P: 2.52
• LOG S: -3.82
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6