N-[(2,4-dimethoxyphenyl)methyl]-5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 543907
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1(nc(cc1C)C)Cc1cc(n[nH]1)C(=O)NCc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)c1n[nH]c(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C19H23N5O3/c1-12-7-13(2)24(23-12)11-15-8-17(22-21-15)19(25)20-10-14-5-6-16(26-3)9-18(14)27-4/h5-9H,10-11H2,1-4H3,(H,20,25)(H,21,22)
• InChIKey: UUMPMPWIQQLHFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: N-(2,4-dimethoxybenzyl)-5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.229142
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5465153
• LogD (pH = 7.4): 1.4915148
• Log P: 1.5499929
• 摩尔折射率: 114.0222 cm^3
• 极化性: 38.165325 Å^3
• 极化表面积: 94.06 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: 6
• 质子供体: 2
• Log P: 2.23
• LOG S: -5.59
• 极化表面积: 94.06 Å^2
• 可自由旋转的化学键: 5