2-[3-(furan-2-yl)-5-[(2S)-1-methanesulfonylpyrrolidin-2-yl]-1H-1,2,4-triazol-1-yl]-6-methylpyridine

• ChemBase编号: 404255
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: c1(n(nc(n1)c1occc1)c1nc(ccc1)C)[C@H]1N(S(=O)(=O)C)CCC1
• Canonical SMILES: Cc1cccc(n1)n1nc(nc1[C@@H]1CCCN1S(=O)(=O)C)c1ccco1
• InChI: InChI=1S/C17H19N5O3S/c1-12-6-3-9-15(18-12)22-17(13-7-4-10-21(13)26(2,23)24)19-16(20-22)14-8-5-11-25-14/h3,5-6,8-9,11,13H,4,7,10H2,1-2H3/t13-/m0/s1
• InChIKey: QCEXCMYWAXIJNH-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(furan-2-yl)-5-[(2S)-1-methanesulfonylpyrrolidin-2-yl]-1H-1,2,4-triazol-1-yl]-6-methylpyridine
• IUPAC传统名: 2-[3-(furan-2-yl)-5-[(2S)-1-methanesulfonylpyrrolidin-2-yl]-1,2,4-triazol-1-yl]-6-methylpyridine
• 别名: 2-{3-(2-furyl)-5-[(2S)-1-(methylsulfonyl)pyrrolidin-2-yl]-1H-1,2,4-triazol-1-yl}-6-methylpyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.918865
• LogD (pH = 7.4): 1.9189861
• Log P: 1.9189876
• 摩尔折射率: 107.1721 cm^3
• 极化性: 37.712654 Å^3
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.4
• LOG S: -3.12
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 3