4-chloro-N-{2-[4-(dimethylamino)phenyl]ethyl}-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 627826
• 分子式: C15H19ClN4O
• 平均质量: 306.79056
• 单一同位素质量: 306.12473893
• SMILES: c1(c(c(n[nH]1)C)Cl)C(=O)NCCc1ccc(N(C)C)cc1
• Canonical SMILES: O=C(c1[nH]nc(c1Cl)C)NCCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C15H19ClN4O/c1-10-13(16)14(19-18-10)15(21)17-9-8-11-4-6-12(7-5-11)20(2)3/h4-7H,8-9H2,1-3H3,(H,17,21)(H,18,19)
• InChIKey: UKWHSHQFDIIGBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-{2-[4-(dimethylamino)phenyl]ethyl}-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-N-{2-[4-(dimethylamino)phenyl]ethyl}-5-methyl-2H-pyrazole-3-carboxamide
• 别名: 4-chloro-N-{2-[4-(dimethylamino)phenyl]ethyl}-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.391484
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.026622
• LogD (pH = 7.4): 2.085806
• Log P: 2.1283402
• 摩尔折射率: 86.7905 cm^3
• 极化性: 31.76997 Å^3
• 极化表面积: 61.02 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: 2
• 质子供体: 2
• Log P: 1.54
• LOG S: -2.75
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5