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

• ChemBase编号: 757450
• 分子式: C21H29N5O2S
• 平均质量: 415.55226
• 单一同位素质量: 415.20419619
• SMILES: c1(n2c(nn1)CCN(C(=O)c1c(SC)cccc1)CC2)C(NC(=O)CC)C(C)C
• Canonical SMILES: CCC(=O)NC(c1nnc2n1CCN(CC2)C(=O)c1ccccc1SC)C(C)C
• InChI: InChI=1S/C21H29N5O2S/c1-5-18(27)22-19(14(2)3)20-24-23-17-10-11-25(12-13-26(17)20)21(28)15-8-6-7-9-16(15)29-4/h6-9,14,19H,5,10-13H2,1-4H3,(H,22,27)
• InChIKey: JGIPWWYMVZSOAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.613933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0818624
• LogD (pH = 7.4): 2.0819108
• Log P: 2.081914
• 摩尔折射率: 117.787 cm^3
• 极化性: 44.323723 Å^3
• 极化表面积: 80.12 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: 0.58
• LOG S: -4.96
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3