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

• ChemBase编号: 589047
• 分子式: C16H24N6OS
• 平均质量: 348.46636
• 单一同位素质量: 348.17323042
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCCc1n2c(nn1)CCNCC2
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCCc1nnc2n1CCNCC2
• InChI: InChI=1S/C16H24N6OS/c1-10(2)16-19-11(3)14(24-16)15(23)18-7-5-13-21-20-12-4-6-17-8-9-22(12)13/h10,17H,4-9H2,1-3H3,(H,18,23)
• InChIKey: QLVUDLATPFAELB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(propan-2-yl)-N-(2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-4-methyl-N-(2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-4-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.867108
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.821054
• LogD (pH = 7.4): -1.34319
• Log P: 0.21316117
• 摩尔折射率: 95.2713 cm^3
• 极化性: 35.43001 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.32
• LOG S: -3.32
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5