4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-3-(3-methylphenyl)-1H-pyrazole

• ChemBase编号: 777841
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c1(C(=O)N2Cc3n(cnc3)CC2)c(n[nH]c1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1n[nH]cc1C(=O)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C17H17N5O/c1-12-3-2-4-13(7-12)16-15(9-19-20-16)17(23)21-5-6-22-11-18-8-14(22)10-21/h2-4,7-9,11H,5-6,10H2,1H3,(H,19,20)
• InChIKey: TYGPEVUEKKRMQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-3-(3-methylphenyl)-1H-pyrazole
• IUPAC传统名: 4-{5H,6H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-3-(3-methylphenyl)-1H-pyrazole
• 别名: 7-{[3-(3-methylphenyl)-1H-pyrazol-4-yl]carbonyl}-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 10.769679
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2269433
• LogD (pH = 7.4): 1.6680827
• Log P: 1.7000747
• 摩尔折射率: 88.7952 cm^3
• 极化性: 33.887436 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.18
• LOG S: -2.9
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2