4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 670189
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC(Cn2nccc2)OCCC1
• Canonical SMILES: Cn1cnnc1Sc1ccc(o1)CN1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C17H22N6O2S/c1-21-13-18-20-17(21)26-16-5-4-14(25-16)10-22-7-3-9-24-15(11-22)12-23-8-2-6-19-23/h2,4-6,8,13,15H,3,7,9-12H2,1H3
• InChIKey: CWQOAISQLODWCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• 别名: 4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7338665
• LogD (pH = 7.4): 0.8841281
• Log P: 1.2127414
• 摩尔折射率: 113.0725 cm^3
• 极化性: 38.297035 Å^3
• 极化表面积: 74.14 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: 6
• 质子供体: 0
• Log P: 1.99
• LOG S: -2.62
• 极化表面积: 74.14 Å^2
• 可自由旋转的化学键: 6