N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-oxo-4H-chromene-2-carboxamide

• ChemBase编号: 772583
• 分子式: C17H15N3O3
• 平均质量: 309.3193
• 单一同位素质量: 309.11134136
• SMILES: c1(cc(=O)c2c(o1)cccc2)C(=O)NCc1n[nH]c2c1CCC2
• Canonical SMILES: O=C(c1cc(=O)c2c(o1)cccc2)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C17H15N3O3/c21-14-8-16(23-15-7-2-1-4-11(14)15)17(22)18-9-13-10-5-3-6-12(10)19-20-13/h1-2,4,7-8H,3,5-6,9H2,(H,18,22)(H,19,20)
• InChIKey: DCVJCHASYRJCSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-oxo-4H-chromene-2-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-oxochromene-2-carboxamide
• 别名: 4-oxo-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-4H-chromene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.4952965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5956361
• LogD (pH = 7.4): 1.5957443
• Log P: 1.5957487
• 摩尔折射率: 86.0028 cm^3
• 极化性: 31.56465 Å^3
• 极化表面积: 84.08 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: 2
• Log P: 1.18
• LOG S: -2.46
• 极化表面积: 87.99 Å^2
• 可自由旋转的化学键: 3