N-cyclohexyl-3-[4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]propanamide

• ChemBase编号: 451686
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: c1(cn(nc1)C)C1=CCN(CCC(=O)NC2CCCCC2)CC1
• Canonical SMILES: O=C(NC1CCCCC1)CCN1CCC(=CC1)c1cnn(c1)C
• InChI: InChI=1S/C18H28N4O/c1-21-14-16(13-19-21)15-7-10-22(11-8-15)12-9-18(23)20-17-5-3-2-4-6-17/h7,13-14,17H,2-6,8-12H2,1H3,(H,20,23)
• InChIKey: RERLNSRZFVBTOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-[4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]propanamide
• IUPAC传统名: N-cyclohexyl-3-[4-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]propanamide
• 别名: N-cyclohexyl-3-[4-(1-methyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.643896
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0018135
• LogD (pH = 7.4): 0.7703605
• Log P: 1.70928
• 摩尔折射率: 104.8902 cm^3
• 极化性: 35.787563 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.06
• LOG S: -3.26
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5