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

• ChemBase编号: 717402
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: C(=O)(N(Cc1cnccc1)C(CO)CC)c1[nH]ccc1
• Canonical SMILES: CCC(N(C(=O)c1ccc[nH]1)Cc1cccnc1)CO
• InChI: InChI=1S/C15H19N3O2/c1-2-13(11-19)18(10-12-5-3-7-16-9-12)15(20)14-6-4-8-17-14/h3-9,13,17,19H,2,10-11H2,1H3
• InChIKey: CPBGIIMJHIQDGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.724584
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.95466906
• LogD (pH = 7.4): 1.0259101
• Log P: 1.0269196
• 摩尔折射率: 77.2569 cm^3
• 极化性: 29.395544 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 0.69
• LOG S: -0.48
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6