N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-(pyrrolidine-1-sulfonyl)benzamide

• ChemBase编号: 508283
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(N1CCCC1)c1cc(C(=O)N(CCc2cn(nc2)C)C)ccc1
• Canonical SMILES: Cn1ncc(c1)CCN(C(=O)c1cccc(c1)S(=O)(=O)N1CCCC1)C
• InChI: InChI=1S/C18H24N4O3S/c1-20(11-8-15-13-19-21(2)14-15)18(23)16-6-5-7-17(12-16)26(24,25)22-9-3-4-10-22/h5-7,12-14H,3-4,8-11H2,1-2H3
• InChIKey: WLWBZCVBIBMNGC-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]-3-(pyrrolidine-1-sulfonyl)benzamide
• IUPAC传统名: N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-(pyrrolidine-1-sulfonyl)benzamide
• 别名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-(pyrrolidin-1-ylsulfonyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1713109
• LogD (pH = 7.4): 1.1714118
• Log P: 1.171413
• 摩尔折射率: 112.6931 cm^3
• 极化性: 38.791927 Å^3
• 极化表面积: 75.51 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: 0
• Log P: 0.55
• LOG S: -2.41
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 5