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

• ChemBase编号: 363441
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(n[nH]c(c1)c1ccc(cc1)C)C(=O)N(CCCn1nc(cc1C)C)C
• Canonical SMILES: Cc1ccc(cc1)c1[nH]nc(c1)C(=O)N(CCCn1nc(cc1C)C)C
• InChI: InChI=1S/C20H25N5O/c1-14-6-8-17(9-7-14)18-13-19(22-21-18)20(26)24(4)10-5-11-25-16(3)12-15(2)23-25/h6-9,12-13H,5,10-11H2,1-4H3,(H,21,22)
• InChIKey: XKKAIHGCSNWCQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyl-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-methyl-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyl-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.075117
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.65932
• LogD (pH = 7.4): 2.6614597
• Log P: 2.6623926
• 摩尔折射率: 115.8991 cm^3
• 极化性: 39.9808 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.54
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6