N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 620585
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1(nc(cc1C)C)C(CNC(=O)c1cc(n[nH]1)c1ccc(cc1)O)C
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCC(n1nc(cc1C)C)C
• InChI: InChI=1S/C18H21N5O2/c1-11-8-12(2)23(22-11)13(3)10-19-18(25)17-9-16(20-21-17)14-4-6-15(24)7-5-14/h4-9,13,24H,10H2,1-3H3,(H,19,25)(H,20,21)
• InChIKey: LRVILJDDNHUCFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-5-(4-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.149277
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9754379
• LogD (pH = 7.4): 1.9707316
• Log P: 1.9783452
• 摩尔折射率: 107.4955 cm^3
• 极化性: 36.974537 Å^3
• 极化表面积: 95.83 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: 1.09
• LOG S: -2.03
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 5