N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 487672
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: n1[nH]c2c(c1CNC(=O)C1ON=C(C1)C(C)C)CCCCC2
• Canonical SMILES: CC(C1=NOC(C1)C(=O)NCc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C16H24N4O2/c1-10(2)13-8-15(22-20-13)16(21)17-9-14-11-6-4-3-5-7-12(11)18-19-14/h10,15H,3-9H2,1-2H3,(H,17,21)(H,18,19)
• InChIKey: JFBXDSXPRLJLKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-isopropyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-3-isopropyl-4,5-dihydroisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.142316
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5481915
• LogD (pH = 7.4): 2.5532374
• Log P: 2.5533028
• 摩尔折射率: 84.2818 cm^3
• 极化性: 32.1092 Å^3
• 极化表面积: 79.37 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: 4
• 质子供体: 2
• Log P: 2.66
• LOG S: -3.69
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4