4-[2-(3-methyl-4-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]methyl}-1H-pyrazol-1-yl)ethyl]thiomorpholine

• ChemBase编号: 462393
• 分子式: C17H26N6S
• 平均质量: 346.49354
• 单一同位素质量: 346.19396586
• SMILES: c1(c(nn(c1)CCN1CCSCC1)C)CN1CC(n2nccc2)C1
• Canonical SMILES: Cc1nn(cc1CN1CC(C1)n1cccn1)CCN1CCSCC1
• InChI: InChI=1S/C17H26N6S/c1-15-16(11-21-13-17(14-21)23-4-2-3-18-23)12-22(19-15)6-5-20-7-9-24-10-8-20/h2-4,12,17H,5-11,13-14H2,1H3
• InChIKey: CWYFPQAZRRKXML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-methyl-4-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]methyl}-1H-pyrazol-1-yl)ethyl]thiomorpholine
• IUPAC传统名: 4-[2-(3-methyl-4-{[3-(pyrazol-1-yl)azetidin-1-yl]methyl}pyrazol-1-yl)ethyl]thiomorpholine
• 别名: 4-[2-(3-methyl-4-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]methyl}-1H-pyrazol-1-yl)ethyl]thiomorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1589942
• LogD (pH = 7.4): 0.42368254
• Log P: 0.97149915
• 摩尔折射率: 122.1684 cm^3
• 极化性: 38.20848 Å^3
• 极化表面积: 42.12 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: 4
• 质子供体: 0
• Log P: 1.21
• LOG S: -1.75
• 极化表面积: 42.12 Å^2
• 可自由旋转的化学键: 6