1-{2-[4-(1-tert-butyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethyl}azepane

• ChemBase编号: 543085
• 分子式: C20H34N4
• 平均质量: 330.51076
• 单一同位素质量: 330.27834711
• SMILES: n1(ncc(c1)C1=CCN(CC1)CCN1CCCCCC1)C(C)(C)C
• Canonical SMILES: CC(n1ncc(c1)C1=CCN(CC1)CCN1CCCCCC1)(C)C
• InChI: InChI=1S/C20H34N4/c1-20(2,3)24-17-19(16-21-24)18-8-12-23(13-9-18)15-14-22-10-6-4-5-7-11-22/h8,16-17H,4-7,9-15H2,1-3H3
• InChIKey: NEVJBDUURDAAHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(1-tert-butyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethyl}azepane
• IUPAC传统名: 1-{2-[4-(1-tert-butylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl}azepane
• 别名: 1-{2-[4-(1-tert-butyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]ethyl}azepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4380972
• LogD (pH = 7.4): 0.5912464
• Log P: 3.145819
• 摩尔折射率: 114.9408 cm^3
• 极化性: 39.81953 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 3.11
• LOG S: -3.26
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5