N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

• ChemBase编号: 458763
• 分子式: C17H16FN7
• 平均质量: 337.3542432
• 单一同位素质量: 337.14512177
• SMILES: c1(c2nnc(N(Cc3nc4c([nH]3)cc(cc4)F)C)cc2)n(ccn1)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN(c1ccc(nn1)c1nccn1C)C
• InChI: InChI=1S/C17H16FN7/c1-24-8-7-19-17(24)13-5-6-16(23-22-13)25(2)10-15-20-12-4-3-11(18)9-14(12)21-15/h3-9H,10H2,1-2H3,(H,20,21)
• InChIKey: YVBIUITXEKOBIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine
• IUPAC传统名: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methyl-6-(1-methylimidazol-2-yl)pyridazin-3-amine
• 别名: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 11.070297
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0687356
• LogD (pH = 7.4): 2.2183387
• Log P: 2.220731
• 摩尔折射率: 104.1541 cm^3
• 极化性: 35.77489 Å^3
• 极化表面积: 75.52 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: 2.01
• LOG S: -3.38
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4