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

• ChemBase编号: 818340
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C14H19N5O2/c1-19-12(6-7-15-19)11(8-21-2)16-14(20)13-9-4-3-5-10(9)17-18-13/h6-7,11H,3-5,8H2,1-2H3,(H,16,20)(H,17,18)
• InChIKey: KZHINSDRUJMESE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.997258
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.59439677
• LogD (pH = 7.4): 0.5944992
• Log P: 0.59450155
• 摩尔折射率: 90.3684 cm^3
• 极化性: 29.055847 Å^3
• 极化表面积: 84.83 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: 2
• Log P: -0.29
• LOG S: -2.37
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 5