1-cyclopropyl-N-[(3,4-difluorophenyl)methyl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 834830
• 分子式: C15H14F2N2O
• 平均质量: 276.2812664
• 单一同位素质量: 276.10741952
• SMILES: n1(c(C(=O)NCc2cc(c(cc2)F)F)ccc1)C1CC1
• Canonical SMILES: O=C(c1cccn1C1CC1)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C15H14F2N2O/c16-12-6-3-10(8-13(12)17)9-18-15(20)14-2-1-7-19(14)11-4-5-11/h1-3,6-8,11H,4-5,9H2,(H,18,20)
• InChIKey: TXVNKVUHZANDIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-[(3,4-difluorophenyl)methyl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-[(3,4-difluorophenyl)methyl]pyrrole-2-carboxamide
• 别名: 1-cyclopropyl-N-(3,4-difluorobenzyl)-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.67671
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.7465649
• LogD (pH = 7.4): 2.746565
• Log P: 2.746565
• 摩尔折射率: 71.8227 cm^3
• 极化性: 26.413586 Å^3
• 极化表面积: 34.03 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: 1
• 质子供体: 1
• Log P: 1.84
• LOG S: -2.79
• 极化表面积: 34.03 Å^2
• 可自由旋转的化学键: 4