3-(2-hydroxyphenyl)-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 416998
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCCNc1ncccc1C
• Canonical SMILES: Cc1cccnc1NCCNC(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C18H19N5O2/c1-12-5-4-8-19-17(12)20-9-10-21-18(25)15-11-14(22-23-15)13-6-2-3-7-16(13)24/h2-8,11,24H,9-10H2,1H3,(H,19,20)(H,21,25)(H,22,23)
• InChIKey: XUCQHPKNSWQVDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-hydroxyphenyl)-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(2-hydroxyphenyl)-N-{2-[(3-methyl-2-pyridinyl)amino]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.822443
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.9128986
• LogD (pH = 7.4): 1.9792812
• Log P: 2.0538964
• 摩尔折射率: 97.8237 cm^3
• 极化性: 36.815353 Å^3
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.61
• LOG S: -1.6
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 6