N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanamide

• ChemBase编号: 323645
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)NC(C1CC1)c1nc(ccc1)C
• Canonical SMILES: O=C(NC(c1cccc(n1)C)C1CC1)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C20H21FN4O/c1-12-3-2-4-16(22-12)20(13-5-6-13)25-19(26)10-9-18-23-15-8-7-14(21)11-17(15)24-18/h2-4,7-8,11,13,20H,5-6,9-10H2,1H3,(H,23,24)(H,25,26)
• InChIKey: WYFBBFDVUBGVDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanamide
• IUPAC传统名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanamide
• 别名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-3-(5-fluoro-1H-benzimidazol-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.853682
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1721025
• LogD (pH = 7.4): 2.4740098
• Log P: 2.4790432
• 摩尔折射率: 95.4501 cm^3
• 极化性: 38.1194 Å^3
• 极化表面积: 70.67 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: 2.21
• LOG S: -2.36
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6