N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 332619
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: C(=O)(C(N1CCCC1)c1cnccc1)N(CCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCN(C(=O)C(c1cccnc1)N1CCCC1)C
• InChI: InChI=1S/C18H25N5O/c1-21(11-7-15-12-20-22(2)14-15)18(24)17(23-9-3-4-10-23)16-6-5-8-19-13-16/h5-6,8,12-14,17H,3-4,7,9-11H2,1-2H3
• InChIKey: YWJOJSXDHJFWIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0720291
• LogD (pH = 7.4): 0.5457754
• Log P: 0.8741111
• 摩尔折射率: 105.7013 cm^3
• 极化性: 36.16563 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 0.15
• LOG S: -1.73
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6