2-{2-[bis(propan-2-yl)carbamoyl]phenyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 338079
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)c1c(C(=O)N(C(C)C)C(C)C)cccc1
• Canonical SMILES: CC(N(C(=O)c1ccccc1c1nc2CCCc2cc1C(=O)N)C(C)C)C
• InChI: InChI=1S/C22H27N3O2/c1-13(2)25(14(3)4)22(27)17-10-6-5-9-16(17)20-18(21(23)26)12-15-8-7-11-19(15)24-20/h5-6,9-10,12-14H,7-8,11H2,1-4H3,(H2,23,26)
• InChIKey: SZTSGLYFJQALOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[bis(propan-2-yl)carbamoyl]phenyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-[2-(diisopropylcarbamoyl)phenyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-{2-[(diisopropylamino)carbonyl]phenyl}-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.400568
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.361074
• LogD (pH = 7.4): 3.3655913
• Log P: 3.3656492
• 摩尔折射率: 107.4077 cm^3
• 极化性: 41.747505 Å^3
• 极化表面积: 76.29 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: 1
• Log P: 2.29
• LOG S: -3.82
• 极化表面积: 76.29 Å^2
• 可自由旋转的化学键: 5