3-cyclopropyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 693811
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNC(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C19H19N5O2/c1-12-4-7-15(11-21-12)26-19-14(3-2-8-20-19)10-22-18(25)17-9-16(23-24-17)13-5-6-13/h2-4,7-9,11,13H,5-6,10H2,1H3,(H,22,25)(H,23,24)
• InChIKey: HCUKKJDWCNPEPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.711768
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5610535
• LogD (pH = 7.4): 1.6940441
• Log P: 1.6981568
• 摩尔折射率: 97.0333 cm^3
• 极化性: 36.438965 Å^3
• 极化表面积: 92.79 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: 5
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.72
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 6