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

• ChemBase编号: 790842
• 分子式: C15H14ClN5O2
• 平均质量: 331.75696
• 单一同位素质量: 331.08360239
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCCn1ncc(c1)Cl
• Canonical SMILES: Clc1cnn(c1)CCNC(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C15H14ClN5O2/c16-10-8-18-21(9-10)6-5-17-15(23)13-7-12(19-20-13)11-3-1-2-4-14(11)22/h1-4,7-9,22H,5-6H2,(H,17,23)(H,19,20)
• InChIKey: PFSFQFVCCJXECM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.816024
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8346522
• LogD (pH = 7.4): 1.8186911
• Log P: 1.8348832
• 摩尔折射率: 98.1403 cm^3
• 极化性: 33.540016 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: 0.5
• LOG S: -1.47
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 5