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

• ChemBase编号: 380755
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(c(CNC(=O)CCc2c[nH]nc2)cccn1)Oc1c(C)cccc1
• Canonical SMILES: O=C(CCc1c[nH]nc1)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C19H20N4O2/c1-14-5-2-3-7-17(14)25-19-16(6-4-10-20-19)13-21-18(24)9-8-15-11-22-23-12-15/h2-7,10-12H,8-9,13H2,1H3,(H,21,24)(H,22,23)
• InChIKey: ZIVOEBXCNVUGIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.220209
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8912392
• LogD (pH = 7.4): 2.8914442
• Log P: 2.891447
• 摩尔折射率: 96.4241 cm^3
• 极化性: 36.497154 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 2.02
• LOG S: -4.01
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7