3-[(5-{1-[(1S)-2,3-dihydro-1H-inden-1-yl]-1H-imidazol-2-yl}furan-2-yl)sulfanyl]-4-methyl-4H-1,2,4-triazole

• ChemBase编号: 393559
• 分子式: C19H17N5OS
• 平均质量: 363.43618
• 单一同位素质量: 363.11538119
• SMILES: n1(c(c2oc(Sc3n(cnn3)C)cc2)ncc1)[C@@H]1c2c(CC1)cccc2
• Canonical SMILES: Cn1cnnc1Sc1ccc(o1)c1nccn1[C@H]1CCc2c1cccc2
• InChI: InChI=1S/C19H17N5OS/c1-23-12-21-22-19(23)26-17-9-8-16(25-17)18-20-10-11-24(18)15-7-6-13-4-2-3-5-14(13)15/h2-5,8-12,15H,6-7H2,1H3/t15-/m0/s1
• InChIKey: XFUVSZVCOHKMTN-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-{1-[(1S)-2,3-dihydro-1H-inden-1-yl]-1H-imidazol-2-yl}furan-2-yl)sulfanyl]-4-methyl-4H-1,2,4-triazole
• IUPAC传统名: 3-[(5-{1-[(1S)-2,3-dihydro-1H-inden-1-yl]imidazol-2-yl}furan-2-yl)sulfanyl]-4-methyl-1,2,4-triazole
• 别名: 3-[(5-{1-[(1S)-2,3-dihydro-1H-inden-1-yl]-1H-imidazol-2-yl}-2-furyl)thio]-4-methyl-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.463649
• LogD (pH = 7.4): 3.538155
• Log P: 3.539211
• 摩尔折射率: 113.0738 cm^3
• 极化性: 38.879436 Å^3
• 极化表面积: 61.67 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: 0
• Log P: 2.86
• LOG S: -4.29
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 4