N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 664515
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(c(nn(c1C)CC)C)C(NC(=O)c1c(n[nH]c1)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NC(c1c(C)nn(c1C)CC)C
• InChI: InChI=1S/C20H25N5O2/c1-6-25-14(4)18(13(3)24-25)12(2)22-20(26)17-11-21-23-19(17)15-8-7-9-16(10-15)27-5/h7-12H,6H2,1-5H3,(H,21,23)(H,22,26)
• InChIKey: LELVGMYBRFQDLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.716303
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4818795
• LogD (pH = 7.4): 2.4816988
• Log P: 2.4837983
• 摩尔折射率: 117.3725 cm^3
• 极化性: 40.648697 Å^3
• 极化表面积: 84.83 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: 4
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.26
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6