N-[1-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl](methyl)carbamoyl}methyl)-1H-pyrazol-4-yl]-3-(2-methoxyphenyl)propanamide

• ChemBase编号: 452033
• 分子式: C23H30N6O3
• 平均质量: 438.5227
• 单一同位素质量: 438.23793885
• SMILES: n1(nc(cc1C)C)CCN(C(=O)Cn1ncc(c1)NC(=O)CCc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1CCC(=O)Nc1cnn(c1)CC(=O)N(CCn1nc(cc1C)C)C
• InChI: InChI=1S/C23H30N6O3/c1-17-13-18(2)29(26-17)12-11-27(3)23(31)16-28-15-20(14-24-28)25-22(30)10-9-19-7-5-6-8-21(19)32-4/h5-8,13-15H,9-12,16H2,1-4H3,(H,25,30)
• InChIKey: GVROAGZYBJQVBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl](methyl)carbamoyl}methyl)-1H-pyrazol-4-yl]-3-(2-methoxyphenyl)propanamide
• IUPAC传统名: N-[1-({[2-(3,5-dimethylpyrazol-1-yl)ethyl](methyl)carbamoyl}methyl)pyrazol-4-yl]-3-(2-methoxyphenyl)propanamide
• 别名: N-(1-{2-[[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl](methyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-3-(2-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.825082
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4359626
• LogD (pH = 7.4): 1.4389054
• Log P: 1.4389588
• 摩尔折射率: 146.0443 cm^3
• 极化性: 46.332924 Å^3
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.46
• LOG S: -5.76
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 9