N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(2,5-dimethylphenoxy)-N-methylpropanamide

• ChemBase编号: 445521
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(c2c(n[nH]1)CCC2)CN(C(=O)C(Oc1c(ccc(c1)C)C)C)C
• Canonical SMILES: Cc1ccc(c(c1)OC(C(=O)N(Cc1[nH]nc2c1CCC2)C)C)C
• InChI: InChI=1S/C19H25N3O2/c1-12-8-9-13(2)18(10-12)24-14(3)19(23)22(4)11-17-15-6-5-7-16(15)20-21-17/h8-10,14H,5-7,11H2,1-4H3,(H,20,21)
• InChIKey: RWXKVCMSAMCKOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(2,5-dimethylphenoxy)-N-methylpropanamide
• IUPAC传统名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(2,5-dimethylphenoxy)-N-methylpropanamide
• 别名: 2-(2,5-dimethylphenoxy)-N-methyl-N-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.651241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3590553
• LogD (pH = 7.4): 3.3598244
• Log P: 3.3598342
• 摩尔折射率: 95.4326 cm^3
• 极化性: 35.98693 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 2.92
• LOG S: -4.08
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5