1-[3-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]-3-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]urea

• ChemBase编号: 860568
• 分子式: C13H14ClN5O4S
• 平均质量: 371.79936
• 单一同位素质量: 371.04550263
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)NC(=O)Nc1cc(c(n2ncnc2)cc1)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)n1cncn1)N[C@@H]1CS(=O)(=O)C[C@H]1O
• InChI: InChI=1S/C13H14ClN5O4S/c14-9-3-8(1-2-11(9)19-7-15-6-16-19)17-13(21)18-10-4-24(22,23)5-12(10)20/h1-3,6-7,10,12,20H,4-5H2,(H2,17,18,21)/t10-,12-/m1/s1
• InChIKey: KTBFHWUKYOKKPV-ZYHUDNBSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]-3-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]urea
• IUPAC传统名: 1-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]-3-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]urea
• 别名: N-[3-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]-N'-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]urea

理论计算性质

JChem

• Acid pKa: 13.589444
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.8058759
• LogD (pH = 7.4): -0.80578226
• Log P: -0.8057808
• 摩尔折射率: 88.0695 cm^3
• 极化性: 34.206074 Å^3
• 极化表面积: 126.21 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: 3
• Log P: -0.42
• LOG S: -2.86
• 极化表面积: 126.21 Å^2
• 可自由旋转的化学键: 3