N-(2-{4-[1-(3-methylpyridin-2-yl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}ethyl)acetamide

• ChemBase编号: 726467
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1(ncc(c1)C1=CCN(CC1)CCNC(=O)C)c1ncccc1C
• Canonical SMILES: CC(=O)NCCN1CCC(=CC1)c1cnn(c1)c1ncccc1C
• InChI: InChI=1S/C18H23N5O/c1-14-4-3-7-20-18(14)23-13-17(12-21-23)16-5-9-22(10-6-16)11-8-19-15(2)24/h3-5,7,12-13H,6,8-11H2,1-2H3,(H,19,24)
• InChIKey: HSNXVAXSGVNMBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.680915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5115591
• LogD (pH = 7.4): 1.065286
• Log P: 1.3483077
• 摩尔折射率: 96.4228 cm^3
• 极化性: 36.01347 Å^3
• 极化表面积: 63.05 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: 0.98
• LOG S: -2.41
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5