3-[methyl({[3-(propan-2-yl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl})amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 610623
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: n1(c(nc(n1)C(C)C)CN(C1CS(=O)(=O)CC1)C)c1ncccc1
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)Cc1nc(nn1c1ccccn1)C(C)C
• InChI: InChI=1S/C16H23N5O2S/c1-12(2)16-18-15(21(19-16)14-6-4-5-8-17-14)10-20(3)13-7-9-24(22,23)11-13/h4-6,8,12-13H,7,9-11H2,1-3H3
• InChIKey: MKZPMDWUAJIMSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl({[3-(propan-2-yl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl})amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({[5-isopropyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]methyl}(methyl)amino)-1λ^6-thiolane-1,1-dione
• 别名: (1,1-dioxidotetrahydro-3-thienyl)[(3-isopropyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2981458
• LogD (pH = 7.4): 1.358531
• Log P: 1.3593578
• 摩尔折射率: 93.9969 cm^3
• 极化性: 36.444492 Å^3
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.21
• LOG S: -2.23
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 5