N-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-1,1-dioxo-1λ6-thiomorpholine-4-carboxamide

• ChemBase编号: 483291
• 分子式: C15H19N5O3S
• 平均质量: 349.40806
• 单一同位素质量: 349.12086049
• SMILES: S1(=O)(=O)CCN(C(=O)Nc2ccc(Cc3nnc([nH]3)C)cc2)CC1
• Canonical SMILES: O=C(N1CCS(=O)(=O)CC1)Nc1ccc(cc1)Cc1nnc([nH]1)C
• InChI: InChI=1S/C15H19N5O3S/c1-11-16-14(19-18-11)10-12-2-4-13(5-3-12)17-15(21)20-6-8-24(22,23)9-7-20/h2-5H,6-10H2,1H3,(H,17,21)(H,16,18,19)
• InChIKey: VBDVMBGPLRBVTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-1,1-dioxo-1λ^6-thiomorpholine-4-carboxamide
• IUPAC传统名: N-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-1,1-dioxo-1λ^6-thiomorpholine-4-carboxamide
• 别名: N-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}thiomorpholine-4-carboxamide 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 11.240935
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0162231
• LogD (pH = 7.4): -1.0134249
• Log P: -1.0133328
• 摩尔折射率: 91.7672 cm^3
• 极化性: 34.451298 Å^3
• 极化表面积: 108.05 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: 5
• 质子供体: 2
• Log P: -1.39
• LOG S: -1.87
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 3