N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 456098
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)NCc1nc(sc1)C
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)NCc1csc(n1)C)C
• InChI: InChI=1S/C16H23N5OS/c1-11(2)20-5-4-6-21-14(9-20)7-15(19-21)16(22)17-8-13-10-23-12(3)18-13/h7,10-11H,4-6,8-9H2,1-3H3,(H,17,22)
• InChIKey: OPCPSWAOKJKCIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-isopropyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-isopropyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.849143
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0603957
• LogD (pH = 7.4): 0.59430104
• Log P: 0.97229075
• 摩尔折射率: 102.788 cm^3
• 极化性: 34.58269 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 0.42
• LOG S: -1.99
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4