N,N-dimethyl-2-{3-[3-(quinolin-3-yl)phenyl]-1H-pyrazol-1-yl}acetamide

• ChemBase编号: 360634
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: n1n(CC(=O)N(C)C)ccc1c1cc(c2cc3c(nc2)cccc3)ccc1
• Canonical SMILES: O=C(N(C)C)Cn1ccc(n1)c1cccc(c1)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C22H20N4O/c1-25(2)22(27)15-26-11-10-21(24-26)18-8-5-7-16(12-18)19-13-17-6-3-4-9-20(17)23-14-19/h3-14H,15H2,1-2H3
• InChIKey: NJRXNMZYUSSZBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{3-[3-(quinolin-3-yl)phenyl]-1H-pyrazol-1-yl}acetamide
• IUPAC传统名: N,N-dimethyl-2-{3-[3-(quinolin-3-yl)phenyl]pyrazol-1-yl}acetamide
• 别名: N,N-dimethyl-2-{3-[3-(3-quinolinyl)phenyl]-1H-pyrazol-1-yl}acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3430777
• LogD (pH = 7.4): 3.3572702
• Log P: 3.3574543
• 摩尔折射率: 116.4833 cm^3
• 极化性: 44.395065 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 3.67
• LOG S: -4.93
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4