N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(5-methylfuran-2-yl)benzamide

• ChemBase编号: 667913
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: N(C(=O)c1ccc(c2oc(cc2)C)cc1)(C1CC1)Cc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)c1ccc(cc1)c1ccc(o1)C)C1CC1
• InChI: InChI=1S/C20H21N3O2/c1-14-3-10-19(25-14)16-4-6-17(7-5-16)20(24)23(18-8-9-18)13-15-11-21-22(2)12-15/h3-7,10-12,18H,8-9,13H2,1-2H3
• InChIKey: FCZVRHMODDYRJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(5-methylfuran-2-yl)benzamide
• IUPAC传统名: N-cyclopropyl-4-(5-methylfuran-2-yl)-N-[(1-methylpyrazol-4-yl)methyl]benzamide
• 别名: N-cyclopropyl-4-(5-methyl-2-furyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.796089
• LogD (pH = 7.4): 2.7961683
• Log P: 2.7961693
• 摩尔折射率: 108.3338 cm^3
• 极化性: 37.53772 Å^3
• 极化表面积: 51.27 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: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.24
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 5