4-(2-{[1-methyl-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}ethyl)benzene-1-sulfonamide

• ChemBase编号: 524454
• 分子式: C26H31N5O3S
• 平均质量: 493.62104
• 单一同位素质量: 493.21476088
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCc1ccc(S(=O)(=O)N)cc1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CC(NCCc1ccc(cc1)S(=O)(=O)N)CC2)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C26H31N5O3S/c1-30-24-11-8-21(28-14-12-18-6-9-22(10-7-18)35(27,33)34)16-23(24)25(29-30)26(32)31-15-13-19-4-2-3-5-20(19)17-31/h2-7,9-10,21,28H,8,11-17H2,1H3,(H2,27,33,34)
• InChIKey: VNUDBIKXVFZQQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{[1-methyl-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}ethyl)benzene-1-sulfonamide
• IUPAC传统名: 4-(2-{[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methyl-4,5,6,7-tetrahydroindazol-5-yl]amino}ethyl)benzenesulfonamide
• 别名: 4-(2-{[3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}ethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.503473
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5755593
• LogD (pH = 7.4): 0.34333947
• Log P: 2.3094978
• 摩尔折射率: 148.5242 cm^3
• 极化性: 52.61163 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: 7
• 质子供体: 2
• Log P: 1.23
• LOG S: -5.39
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 6