N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 755318
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1c(C(=O)NCc2c3[nH]c(c(c3cc(c2)C)C)CC)ccc(=O)n1C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)c1ccc(=O)n(n1)C)C
• InChI: InChI=1S/C19H22N4O2/c1-5-15-12(3)14-9-11(2)8-13(18(14)21-15)10-20-19(25)16-6-7-17(24)23(4)22-16/h6-9,21H,5,10H2,1-4H3,(H,20,25)
• InChIKey: KPYRRCNECBRGTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1-methyl-6-oxopyridazine-3-carboxamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.219114
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8752677
• LogD (pH = 7.4): 2.8752675
• Log P: 2.8752677
• 摩尔折射率: 99.3031 cm^3
• 极化性: 37.720745 Å^3
• 极化表面积: 77.56 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: 2
• Log P: 2.04
• LOG S: -3.41
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4