N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 586754
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(noc(c1)CC(C)C)C(=O)N(Cc1c2c(n[nH]1)CCC2)C
• Canonical SMILES: CC(Cc1onc(c1)C(=O)N(Cc1[nH]nc2c1CCC2)C)C
• InChI: InChI=1S/C16H22N4O2/c1-10(2)7-11-8-14(19-22-11)16(21)20(3)9-15-12-5-4-6-13(12)17-18-15/h8,10H,4-7,9H2,1-3H3,(H,17,18)
• InChIKey: VYRVTBNUSRVCAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• 别名: 5-isobutyl-N-methyl-N-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.661679
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3047864
• LogD (pH = 7.4): 2.3055553
• Log P: 2.305565
• 摩尔折射率: 85.458 cm^3
• 极化性: 31.1994 Å^3
• 极化表面积: 75.02 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: 1
• Log P: 1.67
• LOG S: -2.82
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5