N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(5-methyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 417837
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1(CC(=O)N(Cc2cn(nc2)c2cc(OC)ccc2)C)nccc1C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)Cn1nccc1C)C
• InChI: InChI=1S/C18H21N5O2/c1-14-7-8-19-22(14)13-18(24)21(2)11-15-10-20-23(12-15)16-5-4-6-17(9-16)25-3/h4-10,12H,11,13H2,1-3H3
• InChIKey: CCJNEATUYHJMRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(5-methyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methyl-2-(5-methylpyrazol-1-yl)acetamide
• 别名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(5-methyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3713263
• LogD (pH = 7.4): 1.371676
• Log P: 1.3716804
• 摩尔折射率: 107.2488 cm^3
• 极化性: 36.65935 Å^3
• 极化表面积: 65.18 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: 4
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.69
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 6