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

• ChemBase编号: 724862
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1n(cc(c1)CCC(=O)NCc1c(Oc2cnc(cc2)C)nccc1)C
• Canonical SMILES: O=C(CCc1cnn(c1)C)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C19H21N5O2/c1-14-5-7-17(12-21-14)26-19-16(4-3-9-20-19)11-22-18(25)8-6-15-10-23-24(2)13-15/h3-5,7,9-10,12-13H,6,8,11H2,1-2H3,(H,22,25)
• InChIKey: QOHDOLGVUFOBNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.735601
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2783113
• LogD (pH = 7.4): 1.4133481
• Log P: 1.4153994
• 摩尔折射率: 109.0335 cm^3
• 极化性: 37.366695 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.54
• LOG S: -4.78
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7