N-({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}methyl)propane-2-sulfonamide

• ChemBase编号: 743145
• 分子式: C25H32N6O2S
• 平均质量: 480.62558
• 单一同位素质量: 480.23074529
• SMILES: S(=O)(=O)(NCc1n2c(nn1)CCN(Cc1cc3c(n(c4c3cccc4)CC)cc1)CC2)C(C)C
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)CN1CCn2c(CC1)nnc2CNS(=O)(=O)C(C)C
• InChI: InChI=1S/C25H32N6O2S/c1-4-30-22-8-6-5-7-20(22)21-15-19(9-10-23(21)30)17-29-12-11-24-27-28-25(31(24)14-13-29)16-26-34(32,33)18(2)3/h5-10,15,18,26H,4,11-14,16-17H2,1-3H3
• InChIKey: XITQLBIJHGKVJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 8
• 质子供体: 1
• Log P: 2.47
• LOG S: -5.5

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.439316
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20277268
• LogD (pH = 7.4): 1.5541776
• Log P: 2.21123
• 摩尔折射率: 136.6581 cm^3
• 极化性: 54.68593 Å^3
• 极化表面积: 85.05 Å^2