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

• ChemBase编号: 353653
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: n1(nccc1)Cc1cc(C(=O)NCCN2c3c(CCC2)cccc3)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C22H24N4O/c27-22(20-8-3-6-18(16-20)17-26-14-5-11-24-26)23-12-15-25-13-4-9-19-7-1-2-10-21(19)25/h1-3,5-8,10-11,14,16H,4,9,12-13,15,17H2,(H,23,27)
• InChIKey: BBKZOPJBSQMMIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-pyrazol-1-ylmethyl)-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-(pyrazol-1-ylmethyl)benzamide
• 别名: N-[2-(3,4-dihydro-1(2H)-quinolinyl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.908242
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.547202
• LogD (pH = 7.4): 3.5934942
• Log P: 3.5941172
• 摩尔折射率: 119.9773 cm^3
• 极化性: 40.45912 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6