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

• ChemBase编号: 691870
• 分子式: C19H30N4OS
• 平均质量: 362.5327
• 单一同位素质量: 362.2140326
• SMILES: c12n(nc(c1)CNC(=O)CSCC1CC1)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(NCc1nn2c(c1)CN(CC2)C1CCCCC1)CSCC1CC1
• InChI: InChI=1S/C19H30N4OS/c24-19(14-25-13-15-6-7-15)20-11-16-10-18-12-22(8-9-23(18)21-16)17-4-2-1-3-5-17/h10,15,17H,1-9,11-14H2,(H,20,24)
• InChIKey: YVMJOKIYMKQQTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-[(cyclopropylmethyl)sulfanyl]acetamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-[(cyclopropylmethyl)sulfanyl]acetamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-[(cyclopropylmethyl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 13.947319
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.01297428
• LogD (pH = 7.4): 1.7219467
• Log P: 2.2067103
• 摩尔折射率: 114.2932 cm^3
• 极化性: 40.127697 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: 1.95
• LOG S: -3.51
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7