N-methyl-2-[methyl(pyridin-3-ylmethyl)amino]-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 561278
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(ncc(c1)CN(C(=O)CN(Cc1cnccc1)C)C)c1ccccc1
• Canonical SMILES: CN(CC(=O)N(Cc1cnn(c1)c1ccccc1)C)Cc1cccnc1
• InChI: InChI=1S/C20H23N5O/c1-23(13-17-7-6-10-21-11-17)16-20(26)24(2)14-18-12-22-25(15-18)19-8-4-3-5-9-19/h3-12,15H,13-14,16H2,1-2H3
• InChIKey: NITSFFGCPWDBDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[methyl(pyridin-3-ylmethyl)amino]-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-[methyl(pyridin-3-ylmethyl)amino]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
• 别名: N~1~,N~2~-dimethyl-N~1~-[(1-phenyl-1H-pyrazol-4-yl)methyl]-N~2~-(3-pyridinylmethyl)glycinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.36816114
• LogD (pH = 7.4): 1.5406562
• Log P: 1.6256546
• 摩尔折射率: 103.1183 cm^3
• 极化性: 39.890198 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -1.9
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7