3-(2-hydroxyphenyl)-N-(2,2,7-trimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 551713
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NC1c2c(OC(C1)(C)C)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)OC(CC2NC(=O)c1[nH]nc(c1)c1ccccc1O)(C)C
• InChI: InChI=1S/C22H23N3O3/c1-13-8-9-15-18(12-22(2,3)28-20(15)10-13)23-21(27)17-11-16(24-25-17)14-6-4-5-7-19(14)26/h4-11,18,26H,12H2,1-3H3,(H,23,27)(H,24,25)
• InChIKey: JQYRGGUUWYIWTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-N-(2,2,7-trimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-hydroxyphenyl)-N-(2,2,7-trimethyl-3,4-dihydro-1-benzopyran-4-yl)-2H-pyrazole-3-carboxamide
• 别名: 3-(2-hydroxyphenyl)-N-(2,2,7-trimethyl-3,4-dihydro-2H-chromen-4-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.812933
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.7266166
• LogD (pH = 7.4): 3.7105296
• Log P: 3.7268345
• 摩尔折射率: 108.0837 cm^3
• 极化性: 42.04404 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: 2.73
• LOG S: -3.7
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 3