N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 710204
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H22N6O2/c1-22-15(24)7-12(9-19-22)23-6-5-11(10-23)8-18-17(25)16-13-3-2-4-14(13)20-21-16/h7,9,11H,2-6,8,10H2,1H3,(H,18,25)(H,20,21)
• InChIKey: DGUNVHRGMXLDOQ-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}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.047677
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.005922785
• LogD (pH = 7.4): 0.0059265736
• Log P: 0.005927583
• 摩尔折射率: 96.3942 cm^3
• 极化性: 34.47364 Å^3
• 极化表面积: 93.69 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: 4
• 质子供体: 2
• Log P: -0.98
• LOG S: -2.17
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 4