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

• ChemBase编号: 440908
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1(nccc1)c1cc(C(=O)NCCc2nc3c(c(n2)C)CCCC3)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H23N5O/c1-15-18-8-2-3-9-19(18)25-20(24-15)10-12-22-21(27)16-6-4-7-17(14-16)26-13-5-11-23-26/h4-7,11,13-14H,2-3,8-10,12H2,1H3,(H,22,27)
• InChIKey: AWDRKEXGLCMBEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.168342
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9369273
• LogD (pH = 7.4): 2.9373214
• Log P: 2.9373264
• 摩尔折射率: 105.5317 cm^3
• 极化性: 39.9693 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: 2.94
• LOG S: -4.35
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5