N-(2-methyl-1-{7-[2-(pyridin-4-ylsulfanyl)acetyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)furan-3-carboxamide

• ChemBase编号: 324854
• 分子式: C22H26N6O3S
• 平均质量: 454.54524
• 单一同位素质量: 454.17870972
• SMILES: c1(n2c(nn1)CCN(C(=O)CSc1ccncc1)CC2)C(NC(=O)c1cocc1)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)C(=O)CSc1ccncc1)NC(=O)c1cocc1)C
• InChI: InChI=1S/C22H26N6O3S/c1-15(2)20(24-22(30)16-6-12-31-13-16)21-26-25-18-5-9-27(10-11-28(18)21)19(29)14-32-17-3-7-23-8-4-17/h3-4,6-8,12-13,15,20H,5,9-11,14H2,1-2H3,(H,24,30)
• InChIKey: FCVMVKRVPZNVBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-1-{7-[2-(pyridin-4-ylsulfanyl)acetyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)furan-3-carboxamide
• IUPAC传统名: N-(2-methyl-1-{7-[2-(pyridin-4-ylsulfanyl)acetyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)furan-3-carboxamide
• 别名: N-(2-methyl-1-{7-[(4-pyridinylthio)acetyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.965182
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.56520265
• LogD (pH = 7.4): 0.6657025
• Log P: 0.6671921
• 摩尔折射率: 123.1631 cm^3
• 极化性: 46.249157 Å^3
• 极化表面积: 106.15 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: 7
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.95
• 极化表面积: 106.15 Å^2
• 可自由旋转的化学键: 6