3-[4-(2-methoxyacetamido)-1H-pyrazol-1-yl]-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]benzamide

• ChemBase编号: 512479
• 分子式: C23H26N6O3
• 平均质量: 434.49094
• 单一同位素质量: 434.20663872
• SMILES: n1(ncc(c1)NC(=O)COC)c1cc(C(=O)NCc2nc3c(c(n2)C)CCCC3)ccc1
• Canonical SMILES: COCC(=O)Nc1cnn(c1)c1cccc(c1)C(=O)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C23H26N6O3/c1-15-19-8-3-4-9-20(19)28-21(26-15)12-24-23(31)16-6-5-7-18(10-16)29-13-17(11-25-29)27-22(30)14-32-2/h5-7,10-11,13H,3-4,8-9,12,14H2,1-2H3,(H,24,31)(H,27,30)
• InChIKey: SUQSGVOJHPTEJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-methoxyacetamido)-1H-pyrazol-1-yl]-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]benzamide
• IUPAC传统名: 3-[4-(2-methoxyacetamido)pyrazol-1-yl]-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]benzamide
• 别名: 3-{4-[(methoxyacetyl)amino]-1H-pyrazol-1-yl}-N-[(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.090876
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8469425
• LogD (pH = 7.4): 1.8470016
• Log P: 1.8470887
• 摩尔折射率: 122.1487 cm^3
• 极化性: 45.562412 Å^3
• 极化表面积: 111.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.83
• LOG S: -6.28
• 极化表面积: 111.03 Å^2
• 可自由旋转的化学键: 6