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

• ChemBase编号: 568313
• 分子式: C20H29N5O2S
• 平均质量: 403.54156
• 单一同位素质量: 403.20419619
• SMILES: c1(n2c(nn1)CCN(C(=O)CCc1sccc1)CC2)C(NC(=O)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)C(=O)CCc1cccs1)NC(=O)C)C
• InChI: InChI=1S/C20H29N5O2S/c1-14(2)13-17(21-15(3)26)20-23-22-18-8-9-24(10-11-25(18)20)19(27)7-6-16-5-4-12-28-16/h4-5,12,14,17H,6-11,13H2,1-3H3,(H,21,26)
• InChIKey: FCWLLNNJKNUNSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.026501
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4573396
• LogD (pH = 7.4): 1.4573897
• Log P: 1.4573913
• 摩尔折射率: 110.7755 cm^3
• 极化性: 42.011612 Å^3
• 极化表面积: 80.12 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: 0.19
• LOG S: -4.2
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6