3-[4-(2-methoxyacetamido)-1H-pyrazol-1-yl]-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]benzamide

• ChemBase编号: 567269
• 分子式: C24H27N5O3
• 平均质量: 433.50288
• 单一同位素质量: 433.21138975
• SMILES: n1(ncc(c1)NC(=O)COC)c1cc(C(=O)NCCN2c3c(CCC2)cccc3)ccc1
• Canonical SMILES: COCC(=O)Nc1cnn(c1)c1cccc(c1)C(=O)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C24H27N5O3/c1-32-17-23(30)27-20-15-26-29(16-20)21-9-4-7-19(14-21)24(31)25-11-13-28-12-5-8-18-6-2-3-10-22(18)28/h2-4,6-7,9-10,14-16H,5,8,11-13,17H2,1H3,(H,25,31)(H,27,30)
• InChIKey: LXYWAEMKSWLBNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-methoxyacetamido)-1H-pyrazol-1-yl]-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]benzamide
• IUPAC传统名: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-3-[4-(2-methoxyacetamido)pyrazol-1-yl]benzamide
• 别名: N-[2-(3,4-dihydro-1(2H)-quinolinyl)ethyl]-3-{4-[(methoxyacetyl)amino]-1H-pyrazol-1-yl}benzamide

理论计算性质

JChem

• Acid pKa: 11.090907
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5443897
• LogD (pH = 7.4): 2.5904856
• Log P: 2.5911913
• 摩尔折射率: 126.1394 cm^3
• 极化性: 46.790417 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.2
• LOG S: -6.41
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7