N-[3-(dimethylamino)phenyl]-3-{[(1-methyl-1H-pyrazol-4-yl)methyl]amino}-5-(pyrrolidine-1-sulfonyl)benzamide

• ChemBase编号: 412066
• 分子式: C24H30N6O3S
• 平均质量: 482.5984
• 单一同位素质量: 482.21000985
• SMILES: S(=O)(=O)(c1cc(C(=O)Nc2cc(N(C)C)ccc2)cc(c1)NCc1cn(nc1)C)N1CCCC1
• Canonical SMILES: Cn1ncc(c1)CNc1cc(cc(c1)S(=O)(=O)N1CCCC1)C(=O)Nc1cccc(c1)N(C)C
• InChI: InChI=1S/C24H30N6O3S/c1-28(2)22-8-6-7-20(13-22)27-24(31)19-11-21(25-15-18-16-26-29(3)17-18)14-23(12-19)34(32,33)30-9-4-5-10-30/h6-8,11-14,16-17,25H,4-5,9-10,15H2,1-3H3,(H,27,31)
• InChIKey: XAKKRGAXWUXDMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)phenyl]-3-{[(1-methyl-1H-pyrazol-4-yl)methyl]amino}-5-(pyrrolidine-1-sulfonyl)benzamide
• IUPAC传统名: N-[3-(dimethylamino)phenyl]-3-{[(1-methylpyrazol-4-yl)methyl]amino}-5-(pyrrolidine-1-sulfonyl)benzamide
• 别名: N-[3-(dimethylamino)phenyl]-3-{[(1-methyl-1H-pyrazol-4-yl)methyl]amino}-5-(1-pyrrolidinylsulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.466438
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2342792
• LogD (pH = 7.4): 2.2571661
• Log P: 2.257466
• 摩尔折射率: 149.2222 cm^3
• 极化性: 50.82753 Å^3
• 极化表面积: 99.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.48
• LOG S: -6.68
• 极化表面积: 99.57 Å^2
• 可自由旋转的化学键: 6