N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-5-phenyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 846904
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(n(ncc1)C)C(NC(=O)c1[nH]c(cc1)c1ccccc1)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)c1ccc([nH]1)c1ccccc1
• InChI: InChI=1S/C18H20N4O/c1-3-14(17-11-12-19-22(17)2)21-18(23)16-10-9-15(20-16)13-7-5-4-6-8-13/h4-12,14,20H,3H2,1-2H3,(H,21,23)
• InChIKey: AGOTTWKJMYQRQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-5-phenyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[1-(2-methylpyrazol-3-yl)propyl]-5-phenyl-1H-pyrrole-2-carboxamide
• 别名: N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-5-phenyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.516889
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6260033
• LogD (pH = 7.4): 2.6261015
• Log P: 2.6261055
• 摩尔折射率: 102.0194 cm^3
• 极化性: 35.51132 Å^3
• 极化表面积: 62.71 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: 2
• Log P: 3.12
• LOG S: -4.11
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5