N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 665080
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(c2c(n[nH]1)CCC2)CN(C(=O)c1cc(OCC(=C)C)ccc1)C
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)N(Cc1[nH]nc2c1CCC2)C
• InChI: InChI=1S/C19H23N3O2/c1-13(2)12-24-15-7-4-6-14(10-15)19(23)22(3)11-18-16-8-5-9-17(16)20-21-18/h4,6-7,10H,1,5,8-9,11-12H2,2-3H3,(H,20,21)
• InChIKey: XBYDPFPGHYQSLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]-N-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.661697
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.917659
• LogD (pH = 7.4): 2.918428
• Log P: 2.9184377
• 摩尔折射率: 95.4726 cm^3
• 极化性: 35.67913 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.0
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6