N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 413844
• 分子式: C18H19FN6O
• 平均质量: 354.3814632
• 单一同位素质量: 354.16043748
• SMILES: c1(nc2n(c1)CCNC2)C(=O)N(Cc1c(n[nH]c1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN(C(=O)c1cn2c(n1)CNCC2)C
• InChI: InChI=1S/C18H19FN6O/c1-24(18(26)15-11-25-7-6-20-9-16(25)22-15)10-13-8-21-23-17(13)12-2-4-14(19)5-3-12/h2-5,8,11,20H,6-7,9-10H2,1H3,(H,21,23)
• InChIKey: GEFISGSGLLLAKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.496695
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.31696895
• LogD (pH = 7.4): 1.3658429
• Log P: 1.4267197
• 摩尔折射率: 96.2959 cm^3
• 极化性: 36.913757 Å^3
• 极化表面积: 78.84 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: 2
• Log P: -0.12
• LOG S: -2.99
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4