N-cyclopropyl-3-ethoxy-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(prop-2-en-1-yloxy)benzamide

• ChemBase编号: 348496
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(N(C1CC1)Cc1cn(nc1)C)c1cc(c(cc1)OCC=C)OCC
• Canonical SMILES: C=CCOc1ccc(cc1OCC)C(=O)N(C1CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C20H25N3O3/c1-4-10-26-18-9-6-16(11-19(18)25-5-2)20(24)23(17-7-8-17)14-15-12-21-22(3)13-15/h4,6,9,11-13,17H,1,5,7-8,10,14H2,2-3H3
• InChIKey: WQYBXLVXFFKJGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-ethoxy-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(prop-2-en-1-yloxy)benzamide
• IUPAC传统名: N-cyclopropyl-3-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]-4-(prop-2-en-1-yloxy)benzamide
• 别名: 4-(allyloxy)-N-cyclopropyl-3-ethoxy-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6617708
• LogD (pH = 7.4): 2.6618502
• Log P: 2.6618512
• 摩尔折射率: 112.4947 cm^3
• 极化性: 38.28088 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.9
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 9