N-(1-{1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}propyl)-N-methylacetamide

• ChemBase编号: 483579
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: c1(c([nH]nc1C)C)CCN1CC(=CCC1)C(N(C(=O)C)C)CC
• Canonical SMILES: CCC(N(C(=O)C)C)C1=CCCN(C1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H30N4O/c1-6-18(21(5)15(4)23)16-8-7-10-22(12-16)11-9-17-13(2)19-20-14(17)3/h8,18H,6-7,9-12H2,1-5H3,(H,19,20)
• InChIKey: DKPYSFGFHHQMQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}propyl)-N-methylacetamide
• IUPAC传统名: N-(1-{1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5,6-dihydro-2H-pyridin-3-yl}propyl)-N-methylacetamide
• 别名: N-(1-{1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}propyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.27845
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6872225
• LogD (pH = 7.4): 0.027372468
• Log P: 1.3200996
• 摩尔折射率: 96.8864 cm^3
• 极化性: 36.286537 Å^3
• 极化表面积: 52.23 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: 0.66
• LOG S: -2.09
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6