6-(3,5-dichloro-4-methylbenzoyl)-1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide

• ChemBase编号: 780937
• 分子式: C17H17Cl2N3O2
• 平均质量: 366.24178
• 单一同位素质量: 365.06978216
• SMILES: n1(c2c(cc1C(=O)N)CCN(C(=O)c1cc(c(c(c1)Cl)C)Cl)C2)C
• Canonical SMILES: O=C(c1cc(Cl)c(c(c1)Cl)C)N1CCc2c(C1)n(C)c(c2)C(=O)N
• InChI: InChI=1S/C17H17Cl2N3O2/c1-9-12(18)5-11(6-13(9)19)17(24)22-4-3-10-7-14(16(20)23)21(2)15(10)8-22/h5-7H,3-4,8H2,1-2H3,(H2,20,23)
• InChIKey: HPUMEHZOIJWWCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3,5-dichloro-4-methylbenzoyl)-1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• IUPAC传统名: 6-(3,5-dichloro-4-methylbenzoyl)-1-methyl-4H,5H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• 别名: 6-(3,5-dichloro-4-methylbenzoyl)-1-methyl-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.119247
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.751313
• LogD (pH = 7.4): 2.7513134
• Log P: 2.7513132
• 摩尔折射率: 95.9917 cm^3
• 极化性: 35.44205 Å^3
• 极化表面积: 68.33 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: 2
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.11
• 极化表面积: 68.33 Å^2
• 可自由旋转的化学键: 2