N-[(5-{[2-(dimethylamino)ethyl]sulfanyl}-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl)methyl]cyclobutanecarboxamide

• ChemBase编号: 348772
• 分子式: C19H27N5O2S
• 平均质量: 389.51498
• 单一同位素质量: 389.18854613
• SMILES: n1(c(nnc1CNC(=O)C1CCC1)SCCN(C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)C2CCC2)nnc1SCCN(C)C
• InChI: InChI=1S/C19H27N5O2S/c1-23(2)10-11-27-19-22-21-17(13-20-18(25)14-6-4-7-14)24(19)15-8-5-9-16(12-15)26-3/h5,8-9,12,14H,4,6-7,10-11,13H2,1-3H3,(H,20,25)
• InChIKey: MLWOREFCYFXTMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[2-(dimethylamino)ethyl]sulfanyl}-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl)methyl]cyclobutanecarboxamide
• IUPAC传统名: N-[(5-{[2-(dimethylamino)ethyl]sulfanyl}-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl)methyl]cyclobutanecarboxamide
• 别名: N-{[5-{[2-(dimethylamino)ethyl]thio}-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.328983
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8641866
• LogD (pH = 7.4): 0.900278
• Log P: 1.93186
• 摩尔折射率: 120.3847 cm^3
• 极化性: 42.54401 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.85
• LOG S: -3.32
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7