4-(4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-1-phenyl-1H-pyrazol-3-yl)pyridine

• ChemBase编号: 439990
• 分子式: C21H20N6
• 平均质量: 356.4237
• 单一同位素质量: 356.17494467
• SMILES: c1(c(nn(c1)c1ccccc1)c1ccncc1)CN1Cc2n(cnc2)CC1
• Canonical SMILES: c1ccc(cc1)n1cc(c(n1)c1ccncc1)CN1CCn2c(C1)cnc2
• InChI: InChI=1S/C21H20N6/c1-2-4-19(5-3-1)27-14-18(21(24-27)17-6-8-22-9-7-17)13-25-10-11-26-16-23-12-20(26)15-25/h1-9,12,14,16H,10-11,13,15H2
• InChIKey: YEVRPRMHNLHHIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-1-phenyl-1H-pyrazol-3-yl)pyridine
• IUPAC传统名: 4-(4-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-1-phenylpyrazol-3-yl)pyridine
• 别名: 7-[(1-phenyl-3-pyridin-4-yl-1H-pyrazol-4-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6720156
• LogD (pH = 7.4): 2.2505338
• Log P: 2.3940196
• 摩尔折射率: 105.9423 cm^3
• 极化性: 42.00172 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 1.25
• LOG S: -1.86
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4