3-(1-methyl-1H-pyrazol-4-yl)-N-[(5-methylpyrazin-2-yl)methyl]propanamide

• ChemBase编号: 533421
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: n1n(cc(c1)CCC(=O)NCc1ncc(nc1)C)C
• Canonical SMILES: O=C(CCc1cnn(c1)C)NCc1cnc(cn1)C
• InChI: InChI=1S/C13H17N5O/c1-10-5-15-12(7-14-10)8-16-13(19)4-3-11-6-17-18(2)9-11/h5-7,9H,3-4,8H2,1-2H3,(H,16,19)
• InChIKey: RMWGYIHMSTWCBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-4-yl)-N-[(5-methylpyrazin-2-yl)methyl]propanamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-3-(1-methylpyrazol-4-yl)propanamide
• 别名: N-[(5-methylpyrazin-2-yl)methyl]-3-(1-methyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.790533
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.59799176
• LogD (pH = 7.4): -0.5978749
• Log P: -0.5978734
• 摩尔折射率: 81.957 cm^3
• 极化性: 27.051638 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.22
• LOG S: -1.36
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5