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

• ChemBase编号: 692620
• 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)OC)C(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H23N5O2/c1-13-16-5-3-4-6-17(16)24-20(23-13)12-22-21(27)19-11-18(25-26-19)14-7-9-15(28-2)10-8-14/h7-11H,3-6,12H2,1-2H3,(H,22,27)(H,25,26)
• InChIKey: RIPVHTQDNFZERZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.45243
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7827885
• LogD (pH = 7.4): 2.779268
• Log P: 2.782994
• 摩尔折射率: 107.2629 cm^3
• 极化性: 41.32753 Å^3
• 极化表面积: 92.79 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: 2
• Log P: 2.17
• LOG S: -3.81
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 5