3-(4-hydroxyphenyl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 505469
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H23N5O2/c1-13-16-4-2-3-5-17(16)24-20(23-13)10-11-22-21(28)19-12-18(25-26-19)14-6-8-15(27)9-7-14/h6-9,12,27H,2-5,10-11H2,1H3,(H,22,28)(H,25,26)
• InChIKey: FSXJQNPXKYHBFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-hydroxyphenyl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(4-hydroxyphenyl)-N-[2-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.149938
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.8899477
• LogD (pH = 7.4): 2.882842
• Log P: 2.890408
• 摩尔折射率: 107.48 cm^3
• 极化性: 41.256645 Å^3
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.75
• LOG S: -2.87
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 5