N-methyl-N-[1-(pyridin-2-yl)propan-2-yl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 837338
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N(C(Cc1ncccc1)C)C
• Canonical SMILES: CC(N(C(=O)c1n[nH]c2c1CCC2)C)Cc1ccccn1
• InChI: InChI=1S/C16H20N4O/c1-11(10-12-6-3-4-9-17-12)20(2)16(21)15-13-7-5-8-14(13)18-19-15/h3-4,6,9,11H,5,7-8,10H2,1-2H3,(H,18,19)
• InChIKey: QXZMEXGURUQBNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(pyridin-2-yl)propan-2-yl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[1-(pyridin-2-yl)propan-2-yl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-methyl-N-(1-methyl-2-pyridin-2-ylethyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.947677
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9316523
• LogD (pH = 7.4): 1.9743376
• Log P: 1.974912
• 摩尔折射率: 82.2096 cm^3
• 极化性: 30.680779 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 0.5
• LOG S: -0.4
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4