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

• ChemBase编号: 341611
• 分子式: C25H28N6O2S
• 平均质量: 476.59382
• 单一同位素质量: 476.19944517
• SMILES: c1(n2c(nn1)CCN(Cc1sc(nc1)c1ccccc1)CC2)C(NC(=O)c1cocc1)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)Cc1cnc(s1)c1ccccc1)NC(=O)c1cocc1)C
• InChI: InChI=1S/C25H28N6O2S/c1-17(2)22(27-24(32)19-9-13-33-16-19)23-29-28-21-8-10-30(11-12-31(21)23)15-20-14-26-25(34-20)18-6-4-3-5-7-18/h3-7,9,13-14,16-17,22H,8,10-12,15H2,1-2H3,(H,27,32)
• InChIKey: OJBGCYOAJINTHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-1-{7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-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-phenyl-1,3-thiazol-5-yl)methyl]-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-phenyl-1,3-thiazol-5-yl)methyl]-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: 13.993315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.96457267
• LogD (pH = 7.4): 2.686902
• Log P: 3.2069876
• 摩尔折射率: 143.3501 cm^3
• 极化性: 50.42471 Å^3
• 极化表面积: 89.08 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: 2.36
• LOG S: -5.08
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6