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

• ChemBase编号: 600070
• 分子式: C26H35N5OS
• 平均质量: 465.654
• 单一同位素质量: 465.25623177
• SMILES: c1(n2c(nn1)CCN(Cc1sc(cc1)C)CC2)C(NC(=O)c1cc(cc(c1)C)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)Cc1ccc(s1)C)NC(=O)c1cc(C)cc(c1)C)C
• InChI: InChI=1S/C26H35N5OS/c1-17(2)12-23(27-26(32)21-14-18(3)13-19(4)15-21)25-29-28-24-8-9-30(10-11-31(24)25)16-22-7-6-20(5)33-22/h6-7,13-15,17,23H,8-12,16H2,1-5H3,(H,27,32)
• InChIKey: OEMKBTBXNFBMBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-(3-methyl-1-{7-[(5-methylthiophen-2-yl)methyl]-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-[(5-methylthiophen-2-yl)methyl]-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-[(5-methyl-2-thienyl)methyl]-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): 2.4434392
• LogD (pH = 7.4): 4.2120447
• Log P: 5.2029395
• 摩尔折射率: 137.4492 cm^3
• 极化性: 51.2748 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.42
• LOG S: -6.84
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6