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

• ChemBase编号: 764732
• 分子式: C19H22ClN5O
• 平均质量: 371.86388
• 单一同位素质量: 371.15128803
• SMILES: c1([nH]c2c(c1C)cccc2Cl)CN1Cc2n(nc(c2)CNC(=O)C)CC1
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1[nH]c2c(c1C)cccc2Cl
• InChI: InChI=1S/C19H22ClN5O/c1-12-16-4-3-5-17(20)19(16)22-18(12)11-24-6-7-25-15(10-24)8-14(23-25)9-21-13(2)26/h3-5,8,22H,6-7,9-11H2,1-2H3,(H,21,26)
• InChIKey: XNOQOSOLDHGIOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.210802
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9087424
• LogD (pH = 7.4): 1.9226049
• Log P: 1.9777681
• 摩尔折射率: 114.2302 cm^3
• 极化性: 40.384396 Å^3
• 极化表面积: 65.95 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: 2
• Log P: 1.22
• LOG S: -2.95
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 4