N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 688270
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(C(=O)N(Cc2cn(nc2)c2cc(OC)ccc2)C)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N(Cc1cnn(c1)c1cccc(c1)OC)C
• InChI: InChI=1S/C19H23N5O2/c1-4-6-15-9-18(22-21-15)19(25)23(2)12-14-11-20-24(13-14)16-7-5-8-17(10-16)26-3/h5,7-11,13H,4,6,12H2,1-3H3,(H,21,22)
• InChIKey: LDIGQSHLMHVVEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methyl-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.7677765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4243424
• LogD (pH = 7.4): 2.4227037
• Log P: 2.4245183
• 摩尔折射率: 101.7516 cm^3
• 极化性: 38.290268 Å^3
• 极化表面积: 76.04 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: 1.15
• LOG S: -2.76
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7