N-({5-[(2-methyl-1-benzothiophen-3-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide

• ChemBase编号: 785457
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(c(sc2c1cccc2)C)CN1Cc2n(nc(c2)CNC(=O)C)CC1
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1c(C)sc2c1cccc2
• InChI: InChI=1S/C19H22N4OS/c1-13-18(17-5-3-4-6-19(17)25-13)12-22-7-8-23-16(11-22)9-15(21-23)10-20-14(2)24/h3-6,9H,7-8,10-12H2,1-2H3,(H,20,24)
• InChIKey: RLGACHAJAGDVGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(2-methyl-1-benzothiophen-3-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide
• IUPAC传统名: N-({5-[(2-methyl-1-benzothiophen-3-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide
• 别名: N-({5-[(2-methyl-1-benzothien-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.303907
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7468781
• LogD (pH = 7.4): 2.1831493
• Log P: 2.3634245
• 摩尔折射率: 111.8166 cm^3
• 极化性: 39.4607 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.79
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4