4-[3-(1-butyl-3-cyclopropyl-1H-1,2,4-triazol-5-yl)phenyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 780074
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: n1c(n(nc1C1CC1)CCCC)c1cc(N2CCS(=O)(=O)CC2)ccc1
• Canonical SMILES: CCCCn1nc(nc1c1cccc(c1)N1CCS(=O)(=O)CC1)C1CC1
• InChI: InChI=1S/C19H26N4O2S/c1-2-3-9-23-19(20-18(21-23)15-7-8-15)16-5-4-6-17(14-16)22-10-12-26(24,25)13-11-22/h4-6,14-15H,2-3,7-13H2,1H3
• InChIKey: HTFTUXPMARDUMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1-butyl-3-cyclopropyl-1H-1,2,4-triazol-5-yl)phenyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-[3-(2-butyl-5-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-[3-(1-butyl-3-cyclopropyl-1H-1,2,4-triazol-5-yl)phenyl]thiomorpholine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1294868
• LogD (pH = 7.4): 3.129585
• Log P: 3.1295862
• 摩尔折射率: 125.1647 cm^3
• 极化性: 40.4743 Å^3
• 极化表面积: 68.09 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: 4
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.16
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 6