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

• ChemBase编号: 626469
• 分子式: C24H35N5O3S
• 平均质量: 473.6314
• 单一同位素质量: 473.24606101
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCc1ccc(S(=O)(=O)N)cc1)C(=O)N1CCCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCc1ccc(cc1)S(=O)(=O)N)C(=O)N1CCCCCC1
• InChI: InChI=1S/C24H35N5O3S/c1-2-29-22-12-9-19(26-14-13-18-7-10-20(11-8-18)33(25,31)32)17-21(22)23(27-29)24(30)28-15-5-3-4-6-16-28/h7-8,10-11,19,26H,2-6,9,12-17H2,1H3,(H2,25,31,32)
• InChIKey: NSIQYDUNYUEINM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.503142
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6880302
• LogD (pH = 7.4): 0.23212105
• Log P: 2.1974356
• 摩尔折射率: 142.0936 cm^3
• 极化性: 50.39888 Å^3
• 极化表面积: 110.32 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: 1.04
• LOG S: -4.81
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 6