N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-3-hydroxypyridine-2-carboxamide

• ChemBase编号: 839907
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c1(n(ncc1C)C(C1CC1)C)NC(=O)c1ncccc1O
• Canonical SMILES: Cc1cnn(c1NC(=O)c1ncccc1O)C(C1CC1)C
• InChI: InChI=1S/C15H18N4O2/c1-9-8-17-19(10(2)11-5-6-11)14(9)18-15(21)13-12(20)4-3-7-16-13/h3-4,7-8,10-11,20H,5-6H2,1-2H3,(H,18,21)
• InChIKey: SZTNKHGVGHHJQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-3-hydroxypyridine-2-carboxamide
• IUPAC传统名: N-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]-3-hydroxypyridine-2-carboxamide
• 别名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-3-hydroxypyridine-2-carboxamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 2.149924
• LogD (pH = 7.4): 1.7890037
• Log P: 2.1574678
• 摩尔折射率: 90.6022 cm^3
• 极化性: 29.64887 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 7.2500067
• 质子受体: 4

Provided by Chembridge

• 质子供体: 2
• Log P: 2.34
• LOG S: -3.29
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4