N-[1-methyl-3-(1-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}-1,2,5,6-tetrahydropyridin-3-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 366534
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(cc(nn1C)C1=CCCN(Cc2n(cnc2)C(C)C)C1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1cc(nn1C)C1=CCCN(C1)Cc1cncn1C(C)C
• InChI: InChI=1S/C18H26N6O/c1-13(2)24-12-19-9-16(24)11-23-7-5-6-15(10-23)17-8-18(20-14(3)25)22(4)21-17/h6,8-9,12-13H,5,7,10-11H2,1-4H3,(H,20,25)
• InChIKey: ISSCODFAYLEOGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-methyl-3-(1-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}-1,2,5,6-tetrahydropyridin-3-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: N-(5-{1-[(3-isopropylimidazol-4-yl)methyl]-5,6-dihydro-2H-pyridin-3-yl}-2-methylpyrazol-3-yl)acetamide
• 别名: N-(3-{1-[(1-isopropyl-1H-imidazol-5-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}-1-methyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.576158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7443178
• LogD (pH = 7.4): 0.69888437
• Log P: 1.014195
• 摩尔折射率: 111.6264 cm^3
• 极化性: 37.30941 Å^3
• 极化表面积: 67.98 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: 0.85
• LOG S: -2.42
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5