1-(2-{[(4-phenyl-1,3-thiazol-2-yl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)ethan-1-one

• ChemBase编号: 466209
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c12n(nc(c1)CNc1nc(cs1)c1ccccc1)CCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNc1scc(n1)c1ccccc1
• InChI: InChI=1S/C19H21N5OS/c1-14(25)23-8-5-9-24-17(12-23)10-16(22-24)11-20-19-21-18(13-26-19)15-6-3-2-4-7-15/h2-4,6-7,10,13H,5,8-9,11-12H2,1H3,(H,20,21)
• InChIKey: MFGPHCJAVOYVPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(4-phenyl-1,3-thiazol-2-yl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)ethan-1-one
• IUPAC传统名: 1-(2-{[(4-phenyl-1,3-thiazol-2-yl)amino]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)ethanone
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-phenyl-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.00536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0315347
• LogD (pH = 7.4): 2.03266
• Log P: 2.0326746
• 摩尔折射率: 114.2793 cm^3
• 极化性: 39.943775 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: 3
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.19
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4