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

• ChemBase编号: 378675
• 分子式: C20H29N5O2S
• 平均质量: 403.54156
• 单一同位素质量: 403.20419619
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(SC)cc1)C(NC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)SC)C
• InChI: InChI=1S/C20H29N5O2S/c1-15(21-19(26)9-13-27-2)20-23-22-18-8-10-24(11-12-25(18)20)14-16-4-6-17(28-3)7-5-16/h4-7,15H,8-14H2,1-3H3,(H,21,26)
• InChIKey: DWJFRBCABIMMMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-[1-(7-{[4-(methylsulfanyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]propanamide
• IUPAC传统名: 3-methoxy-N-[1-(7-{[4-(methylsulfanyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]propanamide
• 别名: 3-methoxy-N-(1-{7-[4-(methylthio)benzyl]-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: 12.975205
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2137158
• LogD (pH = 7.4): 0.5435835
• Log P: 1.2001784
• 摩尔折射率: 114.9882 cm^3
• 极化性: 43.538692 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.44
• LOG S: -3.17
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6