N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 369215
• 分子式: C18H19F2N5O
• 平均质量: 359.3731664
• 单一同位素质量: 359.15576669
• SMILES: c12C(C(=O)NCCc3c4c([nH]c3C)c(cc(c4)F)F)NCCc2[nH]cn1
• Canonical SMILES: Fc1cc(F)c2c(c1)c(CCNC(=O)C1NCCc3c1nc[nH]3)c([nH]2)C
• InChI: InChI=1S/C18H19F2N5O/c1-9-11(12-6-10(19)7-13(20)15(12)25-9)2-4-22-18(26)17-16-14(3-5-21-17)23-8-24-16/h6-8,17,21,25H,2-5H2,1H3,(H,22,26)(H,23,24)
• InChIKey: WOGIRUJXDPODMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.852831
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): -0.005750093
• LogD (pH = 7.4): 1.1337066
• Log P: 1.2336977
• 摩尔折射率: 93.7717 cm^3
• 极化性: 36.029797 Å^3
• 极化表面积: 85.6 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: 3
• 质子供体: 4
• Log P: 0.33
• LOG S: -3.41
• 极化表面积: 85.6 Å^2
• 可自由旋转的化学键: 4