N-{1-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1H-pyrazol-5-yl}-2-ethyl-2,5-dihydro-1H-pyrrole-1-carboxamide

• ChemBase编号: 457541
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(n(nc(c1)C)Cc1cc(c(cc1)OC)OC)NC(=O)N1C(C=CC1)CC
• Canonical SMILES: CCC1C=CCN1C(=O)Nc1cc(nn1Cc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C20H26N4O3/c1-5-16-7-6-10-23(16)20(25)21-19-11-14(2)22-24(19)13-15-8-9-17(26-3)18(12-15)27-4/h6-9,11-12,16H,5,10,13H2,1-4H3,(H,21,25)
• InChIKey: XSUQXUIMBSNNBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1H-pyrazol-5-yl}-2-ethyl-2,5-dihydro-1H-pyrrole-1-carboxamide
• IUPAC传统名: N-{2-[(3,4-dimethoxyphenyl)methyl]-5-methylpyrazol-3-yl}-2-ethyl-2,5-dihydropyrrole-1-carboxamide
• 别名: N-[1-(3,4-dimethoxybenzyl)-3-methyl-1H-pyrazol-5-yl]-2-ethyl-2,5-dihydro-1H-pyrrole-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.149458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6767168
• LogD (pH = 7.4): 2.6771958
• Log P: 2.6772027
• 摩尔折射率: 116.9707 cm^3
• 极化性: 39.55256 Å^3
• 极化表面积: 68.62 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: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.14
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6