3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]propanamide

• ChemBase编号: 552125
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: n1[nH]c(c(c1CCC(=O)N(Cc1cn(nc1)C)CCOC)C)C
• Canonical SMILES: COCCN(C(=O)CCc1n[nH]c(c1C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C16H25N5O2/c1-12-13(2)18-19-15(12)5-6-16(22)21(7-8-23-4)11-14-9-17-20(3)10-14/h9-10H,5-8,11H2,1-4H3,(H,18,19)
• InChIKey: IEBYGZCFKWBOMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]propanamide
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide
• 别名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6920933
• LogD (pH = 7.4): 0.6924086
• Log P: 0.6924126
• 摩尔折射率: 101.5962 cm^3
• 极化性: 33.63801 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.54
• LOG S: -1.99
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 8