N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1,4-dithiepan-6-amine

• ChemBase编号: 355858
• 分子式: C12H21N3OS2
• 平均质量: 287.44464
• 单一同位素质量: 287.11260431
• SMILES: c1(n(ncc1)C)C(NC1CSCCSC1)COC
• Canonical SMILES: COCC(c1ccnn1C)NC1CSCCSC1
• InChI: InChI=1S/C12H21N3OS2/c1-15-12(3-4-13-15)11(7-16-2)14-10-8-17-5-6-18-9-10/h3-4,10-11,14H,5-9H2,1-2H3
• InChIKey: JXEMVLATJZYOKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1,4-dithiepan-6-amine
• IUPAC传统名: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1,4-dithiepan-6-amine
• 别名: 1,4-dithiepan-6-yl[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3324379
• LogD (pH = 7.4): 0.36016044
• Log P: 0.8458569
• 摩尔折射率: 91.16 cm^3
• 极化性: 31.24157 Å^3
• 极化表面积: 39.08 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: 3
• 质子供体: 1
• Log P: 0.83
• LOG S: -0.99
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 5