N,N-dimethyl-2-(4-{3-[1-(pyridin-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}phenyl)acetamide

• ChemBase编号: 565140
• 分子式: C25H24N4O
• 平均质量: 396.48426
• 单一同位素质量: 396.19501141
• SMILES: n1n(ccc1c1cc(c2ccc(CC(=O)N(C)C)cc2)ccc1)Cc1ncccc1
• Canonical SMILES: O=C(N(C)C)Cc1ccc(cc1)c1cccc(c1)c1ccn(n1)Cc1ccccn1
• InChI: InChI=1S/C25H24N4O/c1-28(2)25(30)16-19-9-11-20(12-10-19)21-6-5-7-22(17-21)24-13-15-29(27-24)18-23-8-3-4-14-26-23/h3-15,17H,16,18H2,1-2H3
• InChIKey: WPTUIHRSUYUHGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-(4-{3-[1-(pyridin-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}phenyl)acetamide
• IUPAC传统名: N,N-dimethyl-2-(4-{3-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]phenyl}phenyl)acetamide
• 别名: N,N-dimethyl-2-{3'-[1-(2-pyridinylmethyl)-1H-pyrazol-3-yl]-4-biphenylyl}acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8900783
• LogD (pH = 7.4): 3.9470563
• Log P: 3.9478374
• 摩尔折射率: 129.7185 cm^3
• 极化性: 48.174263 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 3.34
• LOG S: -3.64
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6