[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl)({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)amine

• ChemBase编号: 654345
• 分子式: C17H17FN6OS
• 平均质量: 372.4198832
• 单一同位素质量: 372.11685841
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN(Cc1nc2c([nH]1)cc(cc2)F)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)cc(cc2)F)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C17H17FN6OS/c1-23(9-15-20-13-5-3-11(18)7-14(13)21-15)8-12-4-6-16(25-12)26-17-22-19-10-24(17)2/h3-7,10H,8-9H2,1-2H3,(H,20,21)
• InChIKey: NXZZRRHCBJMMSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl)({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)amine
• IUPAC传统名: [(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl](methyl)({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)amine
• 别名: 1-(6-fluoro-1H-benzimidazol-2-yl)-N-methyl-N-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)methanamine

理论计算性质

JChem

• Acid pKa: 11.080249
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3528149
• LogD (pH = 7.4): 2.2674549
• Log P: 2.3085337
• 摩尔折射率: 99.5365 cm^3
• 极化性: 38.182037 Å^3
• 极化表面积: 75.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.14
• LOG S: -3.59
• 极化表面积: 75.77 Å^2
• 可自由旋转的化学键: 6