3-(1-methyl-1H-pyrazol-5-yl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}propanamide

• ChemBase编号: 490231
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n1(nccc1)c1cc(CNC(=O)CCc2n(ncc2)C)ccc1
• Canonical SMILES: O=C(CCc1ccnn1C)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C17H19N5O/c1-21-15(8-10-19-21)6-7-17(23)18-13-14-4-2-5-16(12-14)22-11-3-9-20-22/h2-5,8-12H,6-7,13H2,1H3,(H,18,23)
• InChIKey: DFLONRIPKGAETD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-5-yl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}propanamide
• IUPAC传统名: 3-(2-methylpyrazol-3-yl)-N-{[3-(pyrazol-1-yl)phenyl]methyl}propanamide
• 别名: 3-(1-methyl-1H-pyrazol-5-yl)-N-[3-(1H-pyrazol-1-yl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.30528
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4743651
• LogD (pH = 7.4): 1.4745394
• Log P: 1.4745415
• 摩尔折射率: 100.5947 cm^3
• 极化性: 34.13653 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.06
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6