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

• ChemBase编号: 847015
• 分子式: C20H27N5O2S
• 平均质量: 401.52568
• 单一同位素质量: 401.18854613
• SMILES: n12c(nnc1CCNC(=O)C(C)C)CCN(C(=O)CSc1ccccc1)CC2
• Canonical SMILES: O=C(C(C)C)NCCc1nnc2n1CCN(CC2)C(=O)CSc1ccccc1
• InChI: InChI=1S/C20H27N5O2S/c1-15(2)20(27)21-10-8-17-22-23-18-9-11-24(12-13-25(17)18)19(26)14-28-16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3,(H,21,27)
• InChIKey: RATUUQWKNUGYPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(2-{7-[2-(phenylsulfanyl)acetyl]-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-(2-{7-[2-(phenylsulfanyl)acetyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)propanamide
• 别名: 2-methyl-N-(2-{7-[(phenylthio)acetyl]-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: 15.369523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9146375
• LogD (pH = 7.4): 0.9147189
• Log P: 0.91472
• 摩尔折射率: 112.5474 cm^3
• 极化性: 42.699764 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: -0.39
• LOG S: -4.13
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6