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

• ChemBase编号: 345087
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n1(ncc(c1)C(NC(=O)CCc1c(n(nc1C)C)C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(NC(=O)CCc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C21H27N5O2/c1-14(23-21(27)11-10-18-15(2)24-25(4)16(18)3)17-12-22-26(13-17)19-8-6-7-9-20(19)28-5/h6-9,12-14H,10-11H2,1-5H3,(H,23,27)
• InChIKey: DNQSWVITNPMTKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.239528
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2977345
• LogD (pH = 7.4): 2.300251
• Log P: 2.3002832
• 摩尔折射率: 121.1864 cm^3
• 极化性: 42.023727 Å^3
• 极化表面积: 73.97 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: 1
• Log P: 2.33
• LOG S: -3.97
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 7