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

• ChemBase编号: 523394
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N(CC1(CN(CC1)C)C)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N(CC1(C)CCN(C1)C)C)C
• InChI: InChI=1S/C16H28N4O/c1-6-7-13-10-14(20(5)17-13)15(21)19(4)12-16(2)8-9-18(3)11-16/h10H,6-9,11-12H2,1-5H3
• InChIKey: IVHTYZZDDBYPPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N,1-dimethyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N,2-dimethyl-5-propylpyrazole-3-carboxamide
• 别名: N-[(1,3-dimethyl-3-pyrrolidinyl)methyl]-N,1-dimethyl-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): -1.6606292
• LogD (pH = 7.4): -0.013091916
• Log P: 1.4723207
• 摩尔折射率: 97.4423 cm^3
• 极化性: 32.711056 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.68
• LOG S: -1.91
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5