2-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(1H-pyrazol-1-yl)propanamide

• ChemBase编号: 523092
• 分子式: C12H17N5O
• 平均质量: 247.29628
• 单一同位素质量: 247.14331019
• SMILES: c1(n(ccn1)C)CNC(=O)C(Cn1nccc1)C
• Canonical SMILES: CC(C(=O)NCc1nccn1C)Cn1cccn1
• InChI: InChI=1S/C12H17N5O/c1-10(9-17-6-3-4-15-17)12(18)14-8-11-13-5-7-16(11)2/h3-7,10H,8-9H2,1-2H3,(H,14,18)
• InChIKey: QUAPTVBGTOVKFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.255263
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5734622
• LogD (pH = 7.4): -0.039244402
• Log P: -0.021332739
• 摩尔折射率: 78.8299 cm^3
• 极化性: 25.740126 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: -0.65
• LOG S: -1.76
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5