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

• ChemBase编号: 697910
• 分子式: C24H22N4O
• 平均质量: 382.45768
• 单一同位素质量: 382.17936134
• SMILES: n1n(ccc1c1cc(c2ccc(C(=O)N(C)C)cc2)ccc1)Cc1ccncc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)c1cccc(c1)c1ccn(n1)Cc1ccncc1)C
• InChI: InChI=1S/C24H22N4O/c1-27(2)24(29)20-8-6-19(7-9-20)21-4-3-5-22(16-21)23-12-15-28(26-23)17-18-10-13-25-14-11-18/h3-16H,17H2,1-2H3
• InChIKey: OIMMULHTBWYVSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.704022
• LogD (pH = 7.4): 3.8831818
• Log P: 3.8862
• 摩尔折射率: 126.1893 cm^3
• 极化性: 46.098747 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.23
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5