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

• ChemBase编号: 467948
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCc2nc3c(c(n2)C)CCCC3)cc1
• Canonical SMILES: Cc1cc(n(n1)c1ccc(cc1)C(=O)NCc1nc(C)c2c(n1)CCCC2)C
• InChI: InChI=1S/C22H25N5O/c1-14-12-15(2)27(26-14)18-10-8-17(9-11-18)22(28)23-13-21-24-16(3)19-6-4-5-7-20(19)25-21/h8-12H,4-7,13H2,1-3H3,(H,23,28)
• InChIKey: IDSVEWJEMIITJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.133833
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1023479
• LogD (pH = 7.4): 3.1037805
• Log P: 3.1037989
• 摩尔折射率: 110.5735 cm^3
• 极化性: 41.650616 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 3.56
• LOG S: -4.98
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4