3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}propanamide

• ChemBase编号: 505450
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1[nH]c(c(c1CCC(=O)N(Cc1ccc(n2nccc2)cc1)C)C)C
• Canonical SMILES: O=C(N(Cc1ccc(cc1)n1cccn1)C)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C19H23N5O/c1-14-15(2)21-22-18(14)9-10-19(25)23(3)13-16-5-7-17(8-6-16)24-12-4-11-20-24/h4-8,11-12H,9-10,13H2,1-3H3,(H,21,22)
• InChIKey: ZZHCMMCLCPSNBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}propanamide
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}propanamide
• 别名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3970504
• LogD (pH = 7.4): 2.397343
• Log P: 2.3973465
• 摩尔折射率: 100.011 cm^3
• 极化性: 37.74528 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.51
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6