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

• ChemBase编号: 415505
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCC1(CO)CCOCC1
• Canonical SMILES: OCC1(CCOCC1)CNC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C14H21N3O3/c18-9-14(4-6-20-7-5-14)8-15-13(19)12-10-2-1-3-11(10)16-17-12/h18H,1-9H2,(H,15,19)(H,16,17)
• InChIKey: VTOSBFRYBFKPLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.041998
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.028388023
• LogD (pH = 7.4): 0.028391222
• Log P: 0.028392237
• 摩尔折射率: 75.7275 cm^3
• 极化性: 28.157883 Å^3
• 极化表面积: 87.24 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: 3
• Log P: -0.84
• LOG S: -1.83
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 4