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

• ChemBase编号: 533964
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1[nH]c(c(c1CCC(=O)N(Cc1c(OC)cccc1)C1CC1)C)C
• Canonical SMILES: COc1ccccc1CN(C(=O)CCc1n[nH]c(c1C)C)C1CC1
• InChI: InChI=1S/C19H25N3O2/c1-13-14(2)20-21-17(13)10-11-19(23)22(16-8-9-16)12-15-6-4-5-7-18(15)24-3/h4-7,16H,8-12H2,1-3H3,(H,20,21)
• InChIKey: VNRXPZVMYVCABY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[(2-methoxyphenyl)methyl]propanamide
• IUPAC传统名: N-cyclopropyl-3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[(2-methoxyphenyl)methyl]propanamide
• 别名: N-cyclopropyl-3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-(2-methoxybenzyl)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): 2.6191823
• LogD (pH = 7.4): 2.6194184
• Log P: 2.6194212
• 摩尔折射率: 95.3237 cm^3
• 极化性: 36.13998 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.77
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7