4-({4-[3-(cyclopropylmethyl)-1-ethyl-1H-1,2,4-triazol-5-yl]phenyl}methyl)-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 688437
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: S1(=O)(=O)CCN(CC1)Cc1ccc(c2nc(nn2CC)CC2CC2)cc1
• Canonical SMILES: CCn1nc(nc1c1ccc(cc1)CN1CCS(=O)(=O)CC1)CC1CC1
• InChI: InChI=1S/C19H26N4O2S/c1-2-23-19(20-18(21-23)13-15-3-4-15)17-7-5-16(6-8-17)14-22-9-11-26(24,25)12-10-22/h5-8,15H,2-4,9-14H2,1H3
• InChIKey: GNVQKDROVLEAHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[3-(cyclopropylmethyl)-1-ethyl-1H-1,2,4-triazol-5-yl]phenyl}methyl)-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-({4-[5-(cyclopropylmethyl)-2-ethyl-1,2,4-triazol-3-yl]phenyl}methyl)-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-{4-[3-(cyclopropylmethyl)-1-ethyl-1H-1,2,4-triazol-5-yl]benzyl}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): 2.1342576
• LogD (pH = 7.4): 2.1371858
• Log P: 2.1372232
• 摩尔折射率: 124.7289 cm^3
• 极化性: 40.855183 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: 5
• 质子供体: 0
• Log P: 1.55
• LOG S: -2.25
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 6