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

• ChemBase编号: 388516
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: c1(nn2c(c1)CN(Cc1nccs1)CCC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)Cc1nccs1)Nc1ccccc1
• InChI: InChI=1S/C18H19N5OS/c24-18(20-14-5-2-1-3-6-14)16-11-15-12-22(8-4-9-23(15)21-16)13-17-19-7-10-25-17/h1-3,5-7,10-11H,4,8-9,12-13H2,(H,20,24)
• InChIKey: OKXLHKJWDPKXAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.55534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8180326
• LogD (pH = 7.4): 2.0804813
• Log P: 2.0851061
• 摩尔折射率: 110.5875 cm^3
• 极化性: 37.058548 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: 1.47
• LOG S: -3.03
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4