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

• ChemBase编号: 641844
• 分子式: C20H24N6O3S2
• 平均质量: 460.57296
• 单一同位素质量: 460.13513066
• SMILES: c1(n2c(nn1)CCN(C(=O)c1nc(sc1)SC)CC2)C(NC(=O)c1cocc1)C(C)C
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCc2n(CC1)c(nn2)C(C(C)C)NC(=O)c1cocc1
• InChI: InChI=1S/C20H24N6O3S2/c1-12(2)16(22-18(27)13-5-9-29-10-13)17-24-23-15-4-6-25(7-8-26(15)17)19(28)14-11-31-20(21-14)30-3/h5,9-12,16H,4,6-8H2,1-3H3,(H,22,27)
• InChIKey: VEYZPODJMZWVAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-1-{7-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-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-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-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-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-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: 13.965189
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.10464
• LogD (pH = 7.4): 2.1046903
• Log P: 2.1046913
• 摩尔折射率: 120.6537 cm^3
• 极化性: 44.830532 Å^3
• 极化表面积: 106.15 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: 7
• 质子供体: 1
• Log P: 0.56
• LOG S: -5.27
• 极化表面积: 106.15 Å^2
• 可自由旋转的化学键: 4