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

• ChemBase编号: 591453
• 分子式: C12H17N5O
• 平均质量: 247.29628
• 单一同位素质量: 247.14331019
• SMILES: n1n(ccc1C)CCC(=O)NCc1[nH]nc(c1)C
• Canonical SMILES: O=C(NCc1[nH]nc(c1)C)CCn1ccc(n1)C
• InChI: InChI=1S/C12H17N5O/c1-9-3-5-17(16-9)6-4-12(18)13-8-11-7-10(2)14-15-11/h3,5,7H,4,6,8H2,1-2H3,(H,13,18)(H,14,15)
• InChIKey: ISEFAGKPHVYCNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.477552
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.2580222
• LogD (pH = 7.4): -0.25579453
• Log P: -0.25576606
• 摩尔折射率: 79.8248 cm^3
• 极化性: 25.655937 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 0.06
• LOG S: -3.06
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5