N-(butan-2-yl)-3,5-difluoro-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 671304
• 分子式: C16H17F2N3O
• 平均质量: 305.3224864
• 单一同位素质量: 305.13396862
• SMILES: c1(C(=O)N(Cc2ccncc2)C(CC)C)ncc(cc1F)F
• Canonical SMILES: CCC(N(C(=O)c1ncc(cc1F)F)Cc1ccncc1)C
• InChI: InChI=1S/C16H17F2N3O/c1-3-11(2)21(10-12-4-6-19-7-5-12)16(22)15-14(18)8-13(17)9-20-15/h4-9,11H,3,10H2,1-2H3
• InChIKey: IMXDJTRCBOWMHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-3,5-difluoro-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 3,5-difluoro-N-(pyridin-4-ylmethyl)-N-(sec-butyl)pyridine-2-carboxamide
• 别名: N-(sec-butyl)-3,5-difluoro-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4179287
• LogD (pH = 7.4): 2.5259066
• Log P: 2.5275261
• 摩尔折射率: 78.9808 cm^3
• 极化性: 29.565073 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 1.9
• LOG S: -1.75
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5