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

• ChemBase编号: 729283
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(nccc1)c1cc(CN(C(=O)CN(Cc2ccncc2)C)C)ccc1
• Canonical SMILES: CN(CC(=O)N(Cc1cccc(c1)n1cccn1)C)Cc1ccncc1
• InChI: InChI=1S/C20H23N5O/c1-23(14-17-7-10-21-11-8-17)16-20(26)24(2)15-18-5-3-6-19(13-18)25-12-4-9-22-25/h3-13H,14-16H2,1-2H3
• InChIKey: NLLKKVWNFLMULB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.25413814
• LogD (pH = 7.4): 1.5167006
• Log P: 1.6256546
• 摩尔折射率: 103.1183 cm^3
• 极化性: 39.88964 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