methyl 5-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 364675
• 分子式: C15H19N5O3S
• 平均质量: 349.40806
• 单一同位素质量: 349.12086049
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)OC)CCC2)c(nc(s1)N)CC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1sc(nc1CC)N
• InChI: InChI=1S/C15H19N5O3S/c1-3-10-12(24-15(16)17-10)13(21)19-5-4-6-20-9(8-19)7-11(18-20)14(22)23-2/h7H,3-6,8H2,1-2H3,(H2,16,17)
• InChIKey: ORHOCXMUZKKCSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[(2-amino-4-ethyl-1,3-thiazol-5-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.804592
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.89780617
• LogD (pH = 7.4): 0.89977175
• Log P: 0.8997969
• 摩尔折射率: 101.2576 cm^3
• 极化性: 33.309223 Å^3
• 极化表面积: 103.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.59
• 极化表面积: 103.34 Å^2
• 可自由旋转的化学键: 4