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

• ChemBase编号: 322740
• 分子式: C16H16ClFN4O2
• 平均质量: 350.7752432
• 单一同位素质量: 350.09458167
• SMILES: c1(c(cc(cc1F)Oc1nc(C(=O)N)cnc1)Cl)CN1CCCC1
• Canonical SMILES: NC(=O)c1cncc(n1)Oc1cc(F)c(c(c1)Cl)CN1CCCC1
• InChI: InChI=1S/C16H16ClFN4O2/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: MTZZWGKYICTAJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.803639
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41057703
• LogD (pH = 7.4): 1.8042824
• Log P: 1.9630772
• 摩尔折射率: 88.1098 cm^3
• 极化性: 33.360107 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: 2.41
• LOG S: -3.82
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 5