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

• ChemBase编号: 615728
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: n1c2c(c(nc1CNC(=O)c1ccc(c3n[nH]cc3)cc1)C)CCCC2
• Canonical SMILES: O=C(c1ccc(cc1)c1cc[nH]n1)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C20H21N5O/c1-13-16-4-2-3-5-18(16)24-19(23-13)12-21-20(26)15-8-6-14(7-9-15)17-10-11-22-25-17/h6-11H,2-5,12H2,1H3,(H,21,26)(H,22,25)
• InChIKey: GURMQRDQUQDEJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.20366
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1031651
• LogD (pH = 7.4): 3.103447
• Log P: 3.1034505
• 摩尔折射率: 100.9222 cm^3
• 极化性: 38.807323 Å^3
• 极化表面积: 83.56 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: 2
• Log P: 2.78
• LOG S: -4.11
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4