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

• ChemBase编号: 361339
• 分子式: C18H27N5OS
• 平均质量: 361.50488
• 单一同位素质量: 361.19363151
• SMILES: n12c(nnc1CCN(Cc1sc(cc1)C)CC2)CNC(=O)C(CC)C
• Canonical SMILES: CCC(C(=O)NCc1nnc2n1CCN(CC2)Cc1ccc(s1)C)C
• InChI: InChI=1S/C18H27N5OS/c1-4-13(2)18(24)19-11-17-21-20-16-7-8-22(9-10-23(16)17)12-15-6-5-14(3)25-15/h5-6,13H,4,7-12H2,1-3H3,(H,19,24)
• InChIKey: RZEPSHZBKDMLKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.3705225
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6228221
• LogD (pH = 7.4): 1.1398634
• Log P: 2.1871388
• 摩尔折射率: 102.3312 cm^3
• 极化性: 38.387093 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -3.3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5