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

• ChemBase编号: 582268
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCc2nc3c(c(n2)C)CCCC3)cc1
• Canonical SMILES: Cc1cc(n(n1)Cc1ccc(cc1)C(=O)NCc1nc(C)c2c(n1)CCCC2)C
• InChI: InChI=1S/C23H27N5O/c1-15-12-16(2)28(27-15)14-18-8-10-19(11-9-18)23(29)24-13-22-25-17(3)20-6-4-5-7-21(20)26-22/h8-12H,4-7,13-14H2,1-3H3,(H,24,29)
• InChIKey: DNNRZVQOFXVCKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.782976
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1751595
• LogD (pH = 7.4): 3.1780272
• Log P: 3.1780639
• 摩尔折射率: 125.7278 cm^3
• 极化性: 42.733803 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.91
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5