N,1-dimethyl-5-phenyl-N-[2-(1H-pyrazol-1-yl)ethyl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 846873
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N(CCn1nccc1)C
• Canonical SMILES: CN(C(=O)c1ccc(n1C)c1ccccc1)CCn1cccn1
• InChI: InChI=1S/C18H20N4O/c1-20(13-14-22-12-6-11-19-22)18(23)17-10-9-16(21(17)2)15-7-4-3-5-8-15/h3-12H,13-14H2,1-2H3
• InChIKey: HIHWBGWBQXYYEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-5-phenyl-N-[2-(1H-pyrazol-1-yl)ethyl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: N,1-dimethyl-5-phenyl-N-[2-(pyrazol-1-yl)ethyl]pyrrole-2-carboxamide
• 别名: N,1-dimethyl-5-phenyl-N-[2-(1H-pyrazol-1-yl)ethyl]-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2914743
• LogD (pH = 7.4): 2.2916052
• Log P: 2.291607
• 摩尔折射率: 102.4689 cm^3
• 极化性: 35.514088 Å^3
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.49
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 5