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

• ChemBase编号: 717263
• 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)N(Cc1nc(on1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c2c1CCC2)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C14H19N5O2/c1-8(2)13-15-11(18-21-13)7-19(3)14(20)12-9-5-4-6-10(9)16-17-12/h8H,4-7H2,1-3H3,(H,16,17)
• InChIKey: CLBVTPGNSNIEMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.927397
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0056968
• LogD (pH = 7.4): 2.0057006
• Log P: 2.0057006
• 摩尔折射率: 79.5394 cm^3
• 极化性: 28.53443 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: 0.03
• LOG S: -2.65
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4