N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 710483
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N(Cc1noc2c1CCCC2)C
• Canonical SMILES: CN(C(=O)c1n[nH]c2c1CCC2)Cc1noc2c1CCCC2
• InChI: InChI=1S/C16H20N4O2/c1-20(9-13-10-5-2-3-8-14(10)22-19-13)16(21)15-11-6-4-7-12(11)17-18-15/h2-9H2,1H3,(H,17,18)
• InChIKey: ADITWQOFMFNMCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.934633
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1198852
• LogD (pH = 7.4): 2.1198897
• Log P: 2.11989
• 摩尔折射率: 84.204 cm^3
• 极化性: 30.408827 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.05
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3