3-(1H-imidazol-1-yl)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylbutanamide

• ChemBase编号: 695296
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(ncc(c1)CN(C(=O)CC(n1cncc1)C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)CC(n1cncc1)C)C
• InChI: InChI=1S/C19H23N5O2/c1-15(23-8-7-20-14-23)9-19(25)22(2)12-16-11-21-24(13-16)17-5-4-6-18(10-17)26-3/h4-8,10-11,13-15H,9,12H2,1-3H3
• InChIKey: GYBNUTVJCINCRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9737464
• LogD (pH = 7.4): 1.4383358
• Log P: 1.5030528
• 摩尔折射率: 100.1654 cm^3
• 极化性: 38.584625 Å^3
• 极化表面积: 65.18 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: 0.77
• LOG S: -2.44
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 7