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

• ChemBase编号: 486068
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(C(=O)N(Cc2c(n(nc2C)C)C)C2CC2)n(nc(c1)C)C
• Canonical SMILES: Cc1cc(n(n1)C)C(=O)N(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C16H23N5O/c1-10-8-15(20(5)17-10)16(22)21(13-6-7-13)9-14-11(2)18-19(4)12(14)3/h8,13H,6-7,9H2,1-5H3
• InChIKey: SPPCSCITOSVIPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1,3-dimethyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclopropyl-2,5-dimethyl-N-[(trimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
• 别名: N-cyclopropyl-1,3-dimethyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-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): 0.6971089
• LogD (pH = 7.4): 0.69927114
• Log P: 0.6992988
• 摩尔折射率: 108.7706 cm^3
• 极化性: 31.838932 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.34
• LOG S: -2.42
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4