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

• ChemBase编号: 544098
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(Cn1nc(c(c1C)C(=O)C)C)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C19H25N5O2/c1-11-15-7-5-6-8-16(15)22-17(21-11)9-20-18(26)10-24-13(3)19(14(4)25)12(2)23-24/h5-10H2,1-4H3,(H,20,26)
• InChIKey: YAHOLVAOYJSTQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.522077
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8775696
• LogD (pH = 7.4): 0.87821746
• Log P: 0.8782288
• 摩尔折射率: 110.3464 cm^3
• 极化性: 37.209984 Å^3
• 极化表面积: 89.77 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: 1
• Log P: 2.15
• LOG S: -3.63
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 5