N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 747475
• 分子式: C15H19N5O2S
• 平均质量: 333.40866
• 单一同位素质量: 333.12594587
• SMILES: c12n(nc(c1)CNC(=O)c1c(ncs1)C)CCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNC(=O)c1scnc1C
• InChI: InChI=1S/C15H19N5O2S/c1-10-14(23-9-17-10)15(22)16-7-12-6-13-8-19(11(2)21)4-3-5-20(13)18-12/h6,9H,3-5,7-8H2,1-2H3,(H,16,22)
• InChIKey: CPNGAYSHLZOSMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.255408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.81934637
• LogD (pH = 7.4): -0.81930447
• Log P: -0.8193034
• 摩尔折射率: 98.1987 cm^3
• 极化性: 32.57969 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.94
• LOG S: -2.14
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3