N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 786070
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: N1=C(C(=O)NCCN2CC(c3c(C)cccc3)CC2)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)NCCN1CCC(C1)c1ccccc1C
• InChI: InChI=1S/C18H24N4O2/c1-13-4-2-3-5-15(13)14-8-10-22(12-14)11-9-19-18(24)16-6-7-17(23)21-20-16/h2-5,14H,6-12H2,1H3,(H,19,24)(H,21,23)
• InChIKey: CQKASGBLQNBRKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.64339
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.499396
• LogD (pH = 7.4): 0.2486484
• Log P: 1.3906682
• 摩尔折射率: 93.0491 cm^3
• 极化性: 35.48936 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.38
• LOG S: -1.92
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 5