N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 440735
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: n1(c(c(cn1)C(NC(=O)CCc1c(n(nc1C)C)C)C)C)c1c(C)cccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccc1C)C)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C22H29N5O/c1-14-9-7-8-10-21(14)27-18(5)20(13-23-27)15(2)24-22(28)12-11-19-16(3)25-26(6)17(19)4/h7-10,13,15H,11-12H2,1-6H3,(H,24,28)
• InChIKey: AWOGKPKXMULQMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.470025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1683233
• LogD (pH = 7.4): 3.1709042
• Log P: 3.170937
• 摩尔折射率: 124.9141 cm^3
• 极化性: 43.032673 Å^3
• 极化表面积: 64.74 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: 5
• 质子供体: 1
• Log P: 2.45
• LOG S: -6.56
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6