3-(5-cyclopropyl-3-methyl-1H-pyrazol-4-yl)-N,N-dimethylbenzamide

• ChemBase编号: 605767
• 分子式: C16H19N3O
• 平均质量: 269.34156
• 单一同位素质量: 269.15281224
• SMILES: c1(c([nH]nc1C)C1CC1)c1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)c1c(C)n[nH]c1C1CC1)C
• InChI: InChI=1S/C16H19N3O/c1-10-14(15(18-17-10)11-7-8-11)12-5-4-6-13(9-12)16(20)19(2)3/h4-6,9,11H,7-8H2,1-3H3,(H,17,18)
• InChIKey: UQJLQWFDCTZJCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-cyclopropyl-3-methyl-1H-pyrazol-4-yl)-N,N-dimethylbenzamide
• IUPAC传统名: 3-(3-cyclopropyl-5-methyl-2H-pyrazol-4-yl)-N,N-dimethylbenzamide
• 别名: 3-(5-cyclopropyl-3-methyl-1H-pyrazol-4-yl)-N,N-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 15.186752
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.97569
• LogD (pH = 7.4): 1.9773275
• Log P: 1.9773484
• 摩尔折射率: 80.688 cm^3
• 极化性: 31.087465 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.87
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3