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

• ChemBase编号: 742926
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C1(CC1)(C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C1(CC1)C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C21H26N4O2/c1-15-3-5-17(6-4-15)21(8-9-21)20(27)22-12-16-7-10-25(14-16)18-11-19(26)24(2)23-13-18/h3-6,11,13,16H,7-10,12,14H2,1-2H3,(H,22,27)
• InChIKey: PURKNEAWXBCDKF-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-(4-methylphenyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-1-(4-methylphenyl)cyclopropane-1-carboxamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-1-(4-methylphenyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.639288
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6729745
• LogD (pH = 7.4): 1.6729755
• Log P: 1.6729755
• 摩尔折射率: 106.532 cm^3
• 极化性: 39.72723 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: 0.86
• LOG S: -2.61
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5