N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-1-phenylcyclopropane-1-carboxamide

• ChemBase编号: 862919
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C1(CC1)(C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1)c1ccccc1
• Canonical SMILES: O=C(C1(CC1)c1ccccc1)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C20H24N4O2/c1-23-18(25)11-17(13-22-23)24-10-7-15(14-24)12-21-19(26)20(8-9-20)16-5-3-2-4-6-16/h2-6,11,13,15H,7-10,12,14H2,1H3,(H,21,26)
• InChIKey: DNIMVQMWXPADSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-1-phenylcyclopropane-1-carboxamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-1-phenylcyclopropane-1-carboxamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-1-phenylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.5814705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1595532
• LogD (pH = 7.4): 1.1595541
• Log P: 1.1595541
• 摩尔折射率: 101.4908 cm^3
• 极化性: 37.96434 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: 3
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.11
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5