4-[3-(1-methyl-1H-imidazole-2-carbonyl)phenyl]-6-(1H-pyrazol-1-yl)pyrimidine

• ChemBase编号: 692494
• 分子式: C18H14N6O
• 平均质量: 330.34336
• 单一同位素质量: 330.1229091
• SMILES: c1(C(=O)c2cc(c3cc(n4nccc4)ncn3)ccc2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1C(=O)c1cccc(c1)c1ncnc(c1)n1cccn1
• InChI: InChI=1S/C18H14N6O/c1-23-9-7-19-18(23)17(25)14-5-2-4-13(10-14)15-11-16(21-12-20-15)24-8-3-6-22-24/h2-12H,1H3
• InChIKey: UACSNBHPJSXWOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1-methyl-1H-imidazole-2-carbonyl)phenyl]-6-(1H-pyrazol-1-yl)pyrimidine
• IUPAC传统名: 4-[3-(1-methylimidazole-2-carbonyl)phenyl]-6-(pyrazol-1-yl)pyrimidine
• 别名: (1-methyl-1H-imidazol-2-yl){3-[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]phenyl}methanone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6824758
• LogD (pH = 7.4): 2.7049003
• Log P: 2.7051911
• 摩尔折射率: 94.0659 cm^3
• 极化性: 36.12872 Å^3
• 极化表面积: 78.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.67
• 极化表面积: 78.49 Å^2
• 可自由旋转的化学键: 4