5-tert-butyl-4-{[4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}furan-2-carboxamide

• ChemBase编号: 839372
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)CN1CC=C(c2cn(nc2)C)CC1
• Canonical SMILES: Cn1ncc(c1)C1=CCN(CC1)Cc1cc(oc1C(C)(C)C)C(=O)N
• InChI: InChI=1S/C19H26N4O2/c1-19(2,3)17-14(9-16(25-17)18(20)24)12-23-7-5-13(6-8-23)15-10-21-22(4)11-15/h5,9-11H,6-8,12H2,1-4H3,(H2,20,24)
• InChIKey: XACFXXRIVMSNAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-4-{[4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}furan-2-carboxamide
• IUPAC传统名: 5-tert-butyl-4-{[4-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl}furan-2-carboxamide
• 别名: 5-tert-butyl-4-{[4-(1-methyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.728108
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.17296758
• LogD (pH = 7.4): 1.4884936
• Log P: 1.8786975
• 摩尔折射率: 110.9984 cm^3
• 极化性: 37.162323 Å^3
• 极化表面积: 77.29 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: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.45
• 极化表面积: 77.29 Å^2
• 可自由旋转的化学键: 5