N,N,3-trimethyl-2-[(1-methyl-5-phenyl-1H-pyrazol-3-yl)formamido]butanamide

• ChemBase编号: 830704
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(nn(c(c1)c1ccccc1)C)C(=O)NC(C(=O)N(C)C)C(C)C
• Canonical SMILES: CC(C(C(=O)N(C)C)NC(=O)c1cc(n(n1)C)c1ccccc1)C
• InChI: InChI=1S/C18H24N4O2/c1-12(2)16(18(24)21(3)4)19-17(23)14-11-15(22(5)20-14)13-9-7-6-8-10-13/h6-12,16H,1-5H3,(H,19,23)
• InChIKey: DUDRKONYTHCAGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,3-trimethyl-2-[(1-methyl-5-phenyl-1H-pyrazol-3-yl)formamido]butanamide
• IUPAC传统名: N,N,3-trimethyl-2-[(1-methyl-5-phenylpyrazol-3-yl)formamido]butanamide
• 别名: N~1~,N~1~-dimethyl-N~2~-[(1-methyl-5-phenyl-1H-pyrazol-3-yl)carbonyl]valinamide

理论计算性质

JChem

• Acid pKa: 14.300722
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.00315
• LogD (pH = 7.4): 2.0031512
• Log P: 2.0031514
• 摩尔折射率: 104.7679 cm^3
• 极化性: 36.77889 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 0.92
• LOG S: -2.38
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5