N,N-dimethyl-6-(3-{1-[(3-methylpyridin-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyridine-3-carboxamide

• ChemBase编号: 380521
• 分子式: C24H23N5O
• 平均质量: 397.47232
• 单一同位素质量: 397.19026038
• SMILES: n1n(Cc2ncccc2C)ccc1c1cc(c2ncc(C(=O)N(C)C)cc2)ccc1
• Canonical SMILES: CN(C(=O)c1ccc(nc1)c1cccc(c1)c1ccn(n1)Cc1ncccc1C)C
• InChI: InChI=1S/C24H23N5O/c1-17-6-5-12-25-23(17)16-29-13-11-22(27-29)19-8-4-7-18(14-19)21-10-9-20(15-26-21)24(30)28(2)3/h4-15H,16H2,1-3H3
• InChIKey: SPWDLFAJQPVDIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-(3-{1-[(3-methylpyridin-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyridine-3-carboxamide
• IUPAC传统名: N,N-dimethyl-6-(3-{1-[(3-methylpyridin-2-yl)methyl]pyrazol-3-yl}phenyl)pyridine-3-carboxamide
• 别名: N,N-dimethyl-6-(3-{1-[(3-methyl-2-pyridinyl)methyl]-1H-pyrazol-3-yl}phenyl)nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.493596
• LogD (pH = 7.4): 3.6468906
• Log P: 3.6492712
• 摩尔折射率: 128.1794 cm^3
• 极化性: 46.93777 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -2.96
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5