3,5-dimethyl-N-{3-methyl-1-[7-(thiophen-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}benzamide

• ChemBase编号: 541647
• 分子式: C25H33N5OS
• 平均质量: 451.62742
• 单一同位素质量: 451.2405817
• SMILES: c1(n2c(nn1)CCN(Cc1sccc1)CC2)C(NC(=O)c1cc(cc(c1)C)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)Cc1cccs1)NC(=O)c1cc(C)cc(c1)C)C
• InChI: InChI=1S/C25H33N5OS/c1-17(2)12-22(26-25(31)20-14-18(3)13-19(4)15-20)24-28-27-23-7-8-29(9-10-30(23)24)16-21-6-5-11-32-21/h5-6,11,13-15,17,22H,7-10,12,16H2,1-4H3,(H,26,31)
• InChIKey: GKIOWWZDPMAAFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-{3-methyl-1-[7-(thiophen-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}benzamide
• IUPAC传统名: 3,5-dimethyl-N-{3-methyl-1-[7-(thiophen-2-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}benzamide
• 别名: 3,5-dimethyl-N-{3-methyl-1-[7-(2-thienylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.081413
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9735218
• LogD (pH = 7.4): 3.7466946
• Log P: 4.557079
• 摩尔折射率: 132.3929 cm^3
• 极化性: 49.514084 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 3.92
• LOG S: -6.22
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6