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

• ChemBase编号: 633549
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: N1=C(C(=O)N(CCn2ccc3c2cccc3)C)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N(CCn1ccc2c1cccc2)C
• InChI: InChI=1S/C16H18N4O2/c1-19(16(22)13-6-7-15(21)18-17-13)10-11-20-9-8-12-4-2-3-5-14(12)20/h2-5,8-9H,6-7,10-11H2,1H3,(H,18,21)
• InChIKey: CARUZJUEHFZIPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-[2-(indol-1-yl)ethyl]-N-methyl-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.64235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3018627
• LogD (pH = 7.4): 1.301841
• Log P: 1.301863
• 摩尔折射率: 82.8501 cm^3
• 极化性: 32.673977 Å^3
• 极化表面积: 66.7 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: 1
• Log P: 0.17
• LOG S: -2.83
• 极化表面积: 66.7 Å^2
• 可自由旋转的化学键: 4