N-(1-{7-[(9-ethyl-9H-carbazol-3-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)methanesulfonamide

• ChemBase编号: 375887
• 分子式: C26H34N6O2S
• 平均质量: 494.65216
• 单一同位素质量: 494.24639536
• SMILES: c1(n2c(nn1)CCN(Cc1cc3c(n(c4c3cccc4)CC)cc1)CC2)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)CN1CCn2c(CC1)nnc2C(C(C)C)NS(=O)(=O)C
• InChI: InChI=1S/C26H34N6O2S/c1-5-31-22-9-7-6-8-20(22)21-16-19(10-11-23(21)31)17-30-13-12-24-27-28-26(32(24)15-14-30)25(18(2)3)29-35(4,33)34/h6-11,16,18,25,29H,5,12-15,17H2,1-4H3
• InChIKey: AJIWWMKGYDJQAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(9-ethyl-9H-carbazol-3-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)methanesulfonamide
• IUPAC传统名: N-(1-{7-[(9-ethylcarbazol-3-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)methanesulfonamide
• 别名: N-(1-{7-[(9-ethyl-9H-carbazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.895451
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21795411
• LogD (pH = 7.4): 1.9670864
• Log P: 2.5097435
• 摩尔折射率: 140.7326 cm^3
• 极化性: 56.530125 Å^3
• 极化表面积: 85.05 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: 8
• 质子供体: 1
• Log P: 2.87
• LOG S: -5.1
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 4