N-tert-butyl-3-{[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}-5-(4-methyl-1,4-diazepane-1-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 698724
• 分子式: C24H38N6O3S
• 平均质量: 490.66192
• 单一同位素质量: 490.27261011
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCN(CCC2)C)cc(c1)NCc1c(nn(c1)CC)C)NC(C)(C)C
• Canonical SMILES: CCn1cc(c(n1)C)CNc1cc(cc(c1)S(=O)(=O)NC(C)(C)C)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C24H38N6O3S/c1-7-30-17-20(18(2)26-30)16-25-21-13-19(23(31)29-10-8-9-28(6)11-12-29)14-22(15-21)34(32,33)27-24(3,4)5/h13-15,17,25,27H,7-12,16H2,1-6H3
• InChIKey: FYBNQLGRVDEWFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-3-{[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}-5-(4-methyl-1,4-diazepane-1-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: N-tert-butyl-3-{[(1-ethyl-3-methylpyrazol-4-yl)methyl]amino}-5-(4-methyl-1,4-diazepane-1-carbonyl)benzenesulfonamide
• 别名: N-(tert-butyl)-3-{[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}-5-[(4-methyl-1,4-diazepan-1-yl)carbonyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.930839
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0911198
• LogD (pH = 7.4): 0.63658047
• Log P: 1.1752734
• 摩尔折射率: 149.7554 cm^3
• 极化性: 52.408432 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: 7
• 质子供体: 2
• Log P: 1.7
• LOG S: -4.29
• 极化表面积: 99.57 Å^2
• 可自由旋转的化学键: 6