1-(azepan-1-yl)-2-[4-(1-tert-butyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]propan-1-one

• ChemBase编号: 672143
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: n1(ncc(c1)C1=CCN(C(C(=O)N2CCCCCC2)C)CC1)C(C)(C)C
• Canonical SMILES: O=C(C(N1CCC(=CC1)c1cnn(c1)C(C)(C)C)C)N1CCCCCC1
• InChI: InChI=1S/C21H34N4O/c1-17(20(26)24-11-7-5-6-8-12-24)23-13-9-18(10-14-23)19-15-22-25(16-19)21(2,3)4/h9,15-17H,5-8,10-14H2,1-4H3
• InChIKey: GWPNBLGJRVOMFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.165116
• LogD (pH = 7.4): 2.622251
• Log P: 2.8143315
• 摩尔折射率: 119.1158 cm^3
• 极化性: 41.315716 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.52
• LOG S: -4.82
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4