N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-carboxamide

• ChemBase编号: 859857
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c12OC(C(=O)NCc3n[nH]c4c3CCC4)(CCc1c(c(c(c2C)C)O)C)C
• Canonical SMILES: Cc1c2OC(C)(CCc2c(c(c1C)O)C)C(=O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C21H27N3O3/c1-11-12(2)19-14(13(3)18(11)25)8-9-21(4,27-19)20(26)22-10-17-15-6-5-7-16(15)23-24-17/h25H,5-10H2,1-4H3,(H,22,26)(H,23,24)
• InChIKey: HNNOYMMQDOXHAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-2-carboxamide
• 别名: 6-hydroxy-2,5,7,8-tetramethyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)chromane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.649077
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.957962
• LogD (pH = 7.4): 3.9578328
• Log P: 3.9580777
• 摩尔折射率: 105.4889 cm^3
• 极化性: 39.47998 Å^3
• 极化表面积: 87.24 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: 3
• Log P: 3.15
• LOG S: -4.0
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 3