N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 837712
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)C1=NNC(=O)CC1)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)C1=NNC(=O)CC1)C
• InChI: InChI=1S/C18H22N4O2/c1-4-14-11(3)13-8-10(2)7-12(17(13)20-14)9-19-18(24)15-5-6-16(23)22-21-15/h7-8,20H,4-6,9H2,1-3H3,(H,19,24)(H,22,23)
• InChIKey: UYTJTPVVBKMBNM-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]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.641821
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.5261893
• LogD (pH = 7.4): 2.5261676
• Log P: 2.5261896
• 摩尔折射率: 93.3364 cm^3
• 极化性: 36.118732 Å^3
• 极化表面积: 86.35 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: 3
• Log P: 1.34
• LOG S: -2.73
• 极化表面积: 86.35 Å^2
• 可自由旋转的化学键: 4