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

• ChemBase编号: 331225
• 分子式: C18H27N5OS
• 平均质量: 361.50488
• 单一同位素质量: 361.19363151
• SMILES: c1(n2c(nn1)CCN(Cc1c(ccs1)C)CC2)C(NC(=O)C(C)C)C
• Canonical SMILES: O=C(C(C)C)NC(c1nnc2n1CCN(CC2)Cc1sccc1C)C
• InChI: InChI=1S/C18H27N5OS/c1-12(2)18(24)19-14(4)17-21-20-16-5-7-22(8-9-23(16)17)11-15-13(3)6-10-25-15/h6,10,12,14H,5,7-9,11H2,1-4H3,(H,19,24)
• InChIKey: IIQOEDAZMPVOGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.930538
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7155803
• LogD (pH = 7.4): 1.0315794
• Log P: 2.178895
• 摩尔折射率: 102.209 cm^3
• 极化性: 38.38343 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -3.37
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4