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

• ChemBase编号: 650456
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C20H19N3O3/c24-16-7-5-14(6-8-16)17-10-18(23-22-17)20(25)21-11-13-9-15-3-1-2-4-19(15)26-12-13/h1-8,10,13,24H,9,11-12H2,(H,21,25)(H,22,23)
• InChIKey: BBURLLLERRAQJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.149966
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.7895992
• LogD (pH = 7.4): 2.782151
• Log P: 2.7897174
• 摩尔折射率: 98.8151 cm^3
• 极化性: 38.431362 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: 1.91
• LOG S: -2.8
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 4