2-(4-chloro-1H-pyrazol-1-yl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)propanamide

• ChemBase编号: 733347
• 分子式: C18H18ClN5O2
• 平均质量: 371.82082
• 单一同位素质量: 371.11490252
• SMILES: n1(ncc(c1)Cl)C(C(=O)NCc1c(Oc2cnc(cc2)C)nccc1)C
• Canonical SMILES: O=C(C(n1ncc(c1)Cl)C)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C18H18ClN5O2/c1-12-5-6-16(10-21-12)26-18-14(4-3-7-20-18)8-22-17(25)13(2)24-11-15(19)9-23-24/h3-7,9-11,13H,8H2,1-2H3,(H,22,25)
• InChIKey: DXLUMHRPRXXSRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-1H-pyrazol-1-yl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)propanamide
• IUPAC传统名: 2-(4-chloropyrazol-1-yl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)propanamide
• 别名: 2-(4-chloro-1H-pyrazol-1-yl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.812843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8468783
• LogD (pH = 7.4): 1.981823
• Log P: 1.9838747
• 摩尔折射率: 108.5082 cm^3
• 极化性: 37.53602 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: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.44
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6