1-methyl-6-oxo-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 688143
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1c(C(=O)NCCN2CC(CC2)c2ccccc2)ccc(=O)n1C
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C18H22N4O2/c1-21-17(23)8-7-16(20-21)18(24)19-10-12-22-11-9-15(13-22)14-5-3-2-4-6-14/h2-8,15H,9-13H2,1H3,(H,19,24)
• InChIKey: SZKVQZUSOJKIPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-oxo-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: 1-methyl-6-oxo-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyridazine-3-carboxamide
• 别名: 1-methyl-6-oxo-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.047783
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.628706
• LogD (pH = 7.4): 0.12654102
• Log P: 1.2263248
• 摩尔折射率: 93.9746 cm^3
• 极化性: 35.322887 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 0.63
• LOG S: -2.12
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5