2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]acetamide

• ChemBase编号: 326844
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1(nc(c(c1C)CC(=O)NCC1(CCNC1)O)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NCC1(O)CCNC1
• InChI: InChI=1S/C18H24N4O2/c1-13-16(10-17(23)20-12-18(24)8-9-19-11-18)14(2)22(21-13)15-6-4-3-5-7-15/h3-7,19,24H,8-12H2,1-2H3,(H,20,23)
• InChIKey: LIIKZZFIHFODIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]acetamide
• 别名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[(3-hydroxy-3-pyrrolidinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.993407
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.9722905
• LogD (pH = 7.4): -2.564454
• Log P: 0.2619427
• 摩尔折射率: 93.6603 cm^3
• 极化性: 36.441925 Å^3
• 极化表面积: 79.18 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: 4
• 质子供体: 3
• Log P: 0.35
• LOG S: -3.2
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5