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

• ChemBase编号: 605618
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: n1(nc(cc1C)C)Cc1ccc(NC(=O)N2C(C=CC2)CC)cc1
• Canonical SMILES: CCC1C=CCN1C(=O)Nc1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C19H24N4O/c1-4-18-6-5-11-22(18)19(24)20-17-9-7-16(8-10-17)13-23-15(3)12-14(2)21-23/h5-10,12,18H,4,11,13H2,1-3H3,(H,20,24)
• InChIKey: GJUXLRKREZUEPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.417442
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1000478
• LogD (pH = 7.4): 3.1027803
• Log P: 3.1028156
• 摩尔折射率: 109.9407 cm^3
• 极化性: 36.264145 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.85
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4