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

• ChemBase编号: 641608
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N(CCCc1cn(nc1)C)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N(CCCc1cnn(c1)C)C)C
• InChI: InChI=1S/C16H25N5O/c1-5-7-14-10-15(21(4)18-14)16(22)19(2)9-6-8-13-11-17-20(3)12-13/h10-12H,5-9H2,1-4H3
• InChIKey: YBYYEMLQZHXZHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7809433
• LogD (pH = 7.4): 1.7811347
• Log P: 1.7811371
• 摩尔折射率: 110.4021 cm^3
• 极化性: 32.7181 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: 0.28
• LOG S: -2.96
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 7