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

• ChemBase编号: 704317
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: n1(ncc(c1)C1=CCN(CC1)CCCC(=O)N)C(C)(C)C
• Canonical SMILES: NC(=O)CCCN1CCC(=CC1)c1cnn(c1)C(C)(C)C
• InChI: InChI=1S/C16H26N4O/c1-16(2,3)20-12-14(11-18-20)13-6-9-19(10-7-13)8-4-5-15(17)21/h6,11-12H,4-5,7-10H2,1-3H3,(H2,17,21)
• InChIKey: MNSBABUBVBNAJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.287622
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8391373
• LogD (pH = 7.4): -0.08637992
• Log P: 1.0289543
• 摩尔折射率: 97.5399 cm^3
• 极化性: 32.832207 Å^3
• 极化表面积: 64.15 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: 3
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.38
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 6