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

• ChemBase编号: 854765
• 分子式: C17H18ClN5O2
• 平均质量: 359.81012
• 单一同位素质量: 359.11490252
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)c1cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C17H18ClN5O2/c1-10-16(18)11(2)23(22-10)8-7-19-17(25)15-9-14(20-21-15)12-3-5-13(24)6-4-12/h3-6,9,24H,7-8H2,1-2H3,(H,19,25)(H,20,21)
• InChIKey: XLCULXHLGDDISQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.1494
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.165163
• LogD (pH = 7.4): 2.158232
• Log P: 2.1658146
• 摩尔折射率: 107.8815 cm^3
• 极化性: 37.049664 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: 1.69
• LOG S: -2.69
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 5