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

• ChemBase编号: 607058
• 分子式: C20H32N4OS
• 平均质量: 376.55928
• 单一同位素质量: 376.22968266
• SMILES: c12n(nc(c1)CNC(=O)CSCC1CC1)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(NCc1nn2c(c1)CN(CCC2)C1CCCCC1)CSCC1CC1
• InChI: InChI=1S/C20H32N4OS/c25-20(15-26-14-16-7-8-16)21-12-17-11-19-13-23(9-4-10-24(19)22-17)18-5-2-1-3-6-18/h11,16,18H,1-10,12-15H2,(H,21,25)
• InChIKey: KQXUMEFWYHPAIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclohexyl-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-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-[(cyclopropylmethyl)sulfanyl]acetamide
• 别名: N-[(5-cyclohexyl-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: 13.991232
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3201625
• LogD (pH = 7.4): 1.4530727
• Log P: 2.26667
• 摩尔折射率: 119.1586 cm^3
• 极化性: 41.96876 Å^3
• 极化表面积: 50.16 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: 2.34
• LOG S: -3.94
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7