3-{5-[(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-3-cyclopropyl-1H-1,2,4-triazol-1-yl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 826858
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: c1(n(nc(n1)C1CC1)C1CS(=O)(=O)CC1)Cn1nc(c(c1C)C(=O)C)C
• Canonical SMILES: CC(=O)c1c(C)nn(c1C)Cc1nc(nn1C1CCS(=O)(=O)C1)C1CC1
• InChI: InChI=1S/C17H23N5O3S/c1-10-16(12(3)23)11(2)21(19-10)8-15-18-17(13-4-5-13)20-22(15)14-6-7-26(24,25)9-14/h13-14H,4-9H2,1-3H3
• InChIKey: KPGVCINNOCIUSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-3-cyclopropyl-1H-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{5-[(4-acetyl-3,5-dimethylpyrazol-1-yl)methyl]-3-cyclopropyl-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• 别名: 1-(1-{[3-cyclopropyl-1-(1,1-dioxidotetrahydro-3-thienyl)-1H-1,2,4-triazol-5-yl]methyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanone

理论计算性质

Provided by Chembridge

• Log P: -0.62
• LOG S: -2.73
• 极化表面积: 99.74 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0

JChem

• 摩尔折射率: 119.6971 cm^3
• 极化性: 37.31004 Å^3
• 极化表面积: 99.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.32097
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.19063456
• LogD (pH = 7.4): -0.19001679
• Log P: -0.19000891