N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-(2-methoxyphenyl)-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 722469
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(cn(nc1)c1c(OC)cccc1)C(=O)N(CCCn1nc(cc1C)C)C
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N(CCCn1nc(cc1C)C)C
• InChI: InChI=1S/C20H25N5O2/c1-15-12-16(2)24(22-15)11-7-10-23(3)20(26)17-13-21-25(14-17)18-8-5-6-9-19(18)27-4/h5-6,8-9,12-14H,7,10-11H2,1-4H3
• InChIKey: MBJBRCHNTNFOPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-(2-methoxyphenyl)-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-(2-methoxyphenyl)-N-methylpyrazole-4-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-(2-methoxyphenyl)-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8167931
• LogD (pH = 7.4): 1.819819
• Log P: 1.8198576
• 摩尔折射率: 117.3537 cm^3
• 极化性: 40.056667 Å^3
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -4.01
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 7