N-(1-hydroxybutan-2-yl)-1-methyl-5-phenyl-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide

• ChemBase编号: 855468
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N(Cc1cnccc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)c1ccc(n1C)c1ccccc1)Cc1cccnc1)CO
• InChI: InChI=1S/C22H25N3O2/c1-3-19(16-26)25(15-17-8-7-13-23-14-17)22(27)21-12-11-20(24(21)2)18-9-5-4-6-10-18/h4-14,19,26H,3,15-16H2,1-2H3
• InChIKey: SAZIASRKKLEEOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.093689
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7455716
• LogD (pH = 7.4): 2.8168128
• Log P: 2.8178222
• 摩尔折射率: 107.1673 cm^3
• 极化性: 42.112835 Å^3
• 极化表面积: 58.36 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: 1.64
• LOG S: -1.95
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7