4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 700482
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1Cc2n(cnc2)CC1
• Canonical SMILES: Cc1c(CN2CCn3c(C2)cnc3)c(=O)n(n1C)c1ccccc1
• InChI: InChI=1S/C18H21N5O/c1-14-17(12-21-8-9-22-13-19-10-16(22)11-21)18(24)23(20(14)2)15-6-4-3-5-7-15/h3-7,10,13H,8-9,11-12H2,1-2H3
• InChIKey: JPEFDVADASXLOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-ylmethyl)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1187495
• LogD (pH = 7.4): 0.46923172
• Log P: 0.62065303
• 摩尔折射率: 94.648 cm^3
• 极化性: 35.382908 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.1
• LOG S: -2.95
• 极化表面积: 47.99 Å^2
• 可自由旋转的化学键: 3