2-(3-methyl-1H-pyrazol-1-yl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)acetamide

• ChemBase编号: 830001
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1(nc(cc1)C)CC(=O)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNC(=O)Cn1ccc(n1)C
• InChI: InChI=1S/C18H19N5O2/c1-13-5-6-16(11-20-13)25-18-15(4-3-8-19-18)10-21-17(24)12-23-9-7-14(2)22-23/h3-9,11H,10,12H2,1-2H3,(H,21,24)
• InChIKey: FUNLJOGGRWIYDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1H-pyrazol-1-yl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(3-methylpyrazol-1-yl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)acetamide
• 别名: 2-(3-methyl-1H-pyrazol-1-yl)-N-({2-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.331165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8045652
• LogD (pH = 7.4): 0.94037473
• Log P: 0.9424359
• 摩尔折射率: 103.801 cm^3
• 极化性: 35.529728 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 1.12
• LOG S: -4.44
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6