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

• ChemBase编号: 765092
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(c2cc(n[nH]2)C(=O)N(CC(=O)c2ccc(cc2)O)C)c(n(nc1)C)C
• Canonical SMILES: Oc1ccc(cc1)C(=O)CN(C(=O)c1n[nH]c(c1)c1cnn(c1C)C)C
• InChI: InChI=1S/C18H19N5O3/c1-11-14(9-19-23(11)3)15-8-16(21-20-15)18(26)22(2)10-17(25)12-4-6-13(24)7-5-12/h4-9,24H,10H2,1-3H3,(H,20,21)
• InChIKey: BRLNLWRWBDMDRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,5-dimethylpyrazol-4-yl)-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-1H-pyrazole-3-carboxamide
• 别名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N,1',5'-trimethyl-1'H,2H-3,4'-bipyrazole-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 7.7246046
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0818849
• LogD (pH = 7.4): 0.9169217
• Log P: 1.0845774
• 摩尔折射率: 109.1946 cm^3
• 极化性: 37.043045 Å^3
• 极化表面积: 104.11 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: 5
• 质子供体: 2
• Log P: 0.09
• LOG S: -2.58
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 5