N-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-1,5-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 600050
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(c(n(nc1)C)C)C(=O)NCC(COc1ccc(C(C)(C)C)cc1)O
• Canonical SMILES: OC(COc1ccc(cc1)C(C)(C)C)CNC(=O)c1cnn(c1C)C
• InChI: InChI=1S/C19H27N3O3/c1-13-17(11-21-22(13)5)18(24)20-10-15(23)12-25-16-8-6-14(7-9-16)19(2,3)4/h6-9,11,15,23H,10,12H2,1-5H3,(H,20,24)
• InChIKey: JUFBQHJZSGQVKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-1,5-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-1,5-dimethylpyrazole-4-carboxamide
• 别名: N-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-1,5-dimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.57401
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.233707
• LogD (pH = 7.4): 2.2337537
• Log P: 2.2337544
• 摩尔折射率: 109.2668 cm^3
• 极化性: 37.209274 Å^3
• 极化表面积: 76.38 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: 4
• 质子供体: 2
• Log P: 3.03
• LOG S: -4.31
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7