N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 549392
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(nc2n(c1)CCNC2)C(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN(C(=O)c1cn2c(n1)CNCC2)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C18H20N6O/c1-22(18(25)16-13-23-10-8-19-11-17(23)21-16)12-14-3-5-15(6-4-14)24-9-2-7-20-24/h2-7,9,13,19H,8,10-12H2,1H3
• InChIKey: CQDSSXOYUSANDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07711553
• LogD (pH = 7.4): 0.9716999
• Log P: 1.0325766
• 摩尔折射率: 95.9896 cm^3
• 极化性: 36.57194 Å^3
• 极化表面积: 67.98 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: 1
• Log P: -0.16
• LOG S: -2.83
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 4