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

• ChemBase编号: 611800
• 分子式: C21H28N6O2S2
• 平均质量: 460.61602
• 单一同位素质量: 460.17151617
• SMILES: c1(n2c(nn1)CCN(Cc1sc(nc1)c1ccccc1)CC2)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)Cc1cnc(s1)c1ccccc1)NS(=O)(=O)C)C
• InChI: InChI=1S/C21H28N6O2S2/c1-15(2)19(25-31(3,28)29)20-24-23-18-9-10-26(11-12-27(18)20)14-17-13-22-21(30-17)16-7-5-4-6-8-16/h4-8,13,15,19,25H,9-12,14H2,1-3H3
• InChIKey: OWFNRWDINVZANO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.894058
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.53400576
• LogD (pH = 7.4): 1.1867982
• Log P: 1.7076066
• 摩尔折射率: 133.7672 cm^3
• 极化性: 48.289974 Å^3
• 极化表面积: 93.01 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: 1.17
• LOG S: -3.87
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5