2-(benzyloxy)-N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 332325
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1(c(c(cn1)C)NC(=O)COCc1ccccc1)C(C1CC1)C
• Canonical SMILES: O=C(Nc1c(C)cnn1C(C1CC1)C)COCc1ccccc1
• InChI: InChI=1S/C18H23N3O2/c1-13-10-19-21(14(2)16-8-9-16)18(13)20-17(22)12-23-11-15-6-4-3-5-7-15/h3-7,10,14,16H,8-9,11-12H2,1-2H3,(H,20,22)
• InChIKey: CDBPMEZORXZIKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.367638
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9889731
• LogD (pH = 7.4): 2.9890313
• Log P: 2.9890325
• 摩尔折射率: 101.5457 cm^3
• 极化性: 34.30423 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.34
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7