N-(4-cyano-2-fluorophenyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 441378
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: C(=O)(N1CCN(c2c(cncc2)C)CCC1)Nc1c(cc(C#N)cc1)F
• Canonical SMILES: N#Cc1ccc(c(c1)F)NC(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C19H20FN5O/c1-14-13-22-6-5-18(14)24-7-2-8-25(10-9-24)19(26)23-17-4-3-15(12-21)11-16(17)20/h3-6,11,13H,2,7-10H2,1H3,(H,23,26)
• InChIKey: QFPVAWWGPZPLQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-cyano-2-fluorophenyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(4-cyano-2-fluorophenyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide
• 别名: N-(4-cyano-2-fluorophenyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.326338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4330431
• LogD (pH = 7.4): 1.4931937
• Log P: 2.4175093
• 摩尔折射率: 99.6274 cm^3
• 极化性: 36.092346 Å^3
• 极化表面积: 72.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.48
• 极化表面积: 72.26 Å^2
• 可自由旋转的化学键: 2