3-{[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl}-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]benzamide

• ChemBase编号: 391267
• 分子式: C18H25N5O3S
• 平均质量: 391.4878
• 单一同位素质量: 391.16781069
• SMILES: S(=O)(=O)(N1CC(CC1)CN)c1cc(C(=O)NCCc2n(ncc2)C)ccc1
• Canonical SMILES: NCC1CCN(C1)S(=O)(=O)c1cccc(c1)C(=O)NCCc1ccnn1C
• InChI: InChI=1S/C18H25N5O3S/c1-22-16(6-9-21-22)5-8-20-18(24)15-3-2-4-17(11-15)27(25,26)23-10-7-14(12-19)13-23/h2-4,6,9,11,14H,5,7-8,10,12-13,19H2,1H3,(H,20,24)
• InChIKey: FBXGPVCQURPZJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl}-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]benzamide
• IUPAC传统名: 3-[3-(aminomethyl)pyrrolidin-1-ylsulfonyl]-N-[2-(2-methylpyrazol-3-yl)ethyl]benzamide
• 别名: 3-{[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl}-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.0067425
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5072925
• LogD (pH = 7.4): -2.7921226
• Log P: -0.49799427
• 摩尔折射率: 115.7433 cm^3
• 极化性: 40.32195 Å^3
• 极化表面积: 110.32 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: 5
• 质子供体: 2
• Log P: -0.07
• LOG S: -3.3
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 6