6-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyrazine-2-carboxamide

• ChemBase编号: 371896
• 分子式: C16H16F2N4O2
• 平均质量: 334.3206464
• 单一同位素质量: 334.12413221
• SMILES: c1(c(cc(cc1F)Oc1nc(C(=O)N)cnc1)F)CN1CCCC1
• Canonical SMILES: Fc1cc(Oc2cncc(n2)C(=O)N)cc(c1CN1CCCC1)F
• InChI: InChI=1S/C16H16F2N4O2/c17-12-5-10(24-15-8-20-7-14(21-15)16(19)23)6-13(18)11(12)9-22-3-1-2-4-22/h5-8H,1-4,9H2,(H2,19,23)
• InChIKey: PRMWJPZPLZGUGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyrazine-2-carboxamide
• IUPAC传统名: 6-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyrazine-2-carboxamide
• 别名: 6-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.803473
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.05557468
• LogD (pH = 7.4): 1.3414019
• Log P: 1.5017344
• 摩尔折射率: 83.5214 cm^3
• 极化性: 31.177025 Å^3
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.65
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 5