N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-[(cyclopropylmethyl)sulfanyl]acetamide

• ChemBase编号: 331257
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: c12n(nc(c1)CNC(=O)CSCC1CC1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1)CSCC1CC1
• InChI: InChI=1S/C19H28N4O2S/c24-18(13-26-12-14-5-6-14)20-10-16-9-17-11-22(7-2-8-23(17)21-16)19(25)15-3-1-4-15/h9,14-15H,1-8,10-13H2,(H,20,24)
• InChIKey: NQHDGGYZICHFRO-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-[(cyclopropylmethyl)sulfanyl]acetamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-[(cyclopropylmethyl)sulfanyl]acetamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-[(cyclopropylmethyl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 13.782325
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.91863
• LogD (pH = 7.4): 0.91865814
• Log P: 0.9186587
• 摩尔折射率: 114.4158 cm^3
• 极化性: 39.90944 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.57
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7