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

• ChemBase编号: 794825
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c12n(nc(c1)CNC(=O)c1sc(nc1)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1cnc(s1)C)C1CCC1
• InChI: InChI=1S/C18H23N5O2S/c1-12-19-10-16(26-12)17(24)20-9-14-8-15-11-22(6-3-7-23(15)21-14)18(25)13-4-2-5-13/h8,10,13H,2-7,9,11H2,1H3,(H,20,24)
• InChIKey: DWEMQCLVNOEVTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.948321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39660016
• LogD (pH = 7.4): 0.396753
• Log P: 0.39675608
• 摩尔折射率: 110.0481 cm^3
• 极化性: 37.35542 Å^3
• 极化表面积: 80.12 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: 0.19
• LOG S: -3.4
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4