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

• ChemBase编号: 452370
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: n12nc(cc1CNCC2)CNC(=O)CSc1cn(c2c1cccc2)C
• Canonical SMILES: O=C(NCc1nn2c(c1)CNCC2)CSc1cn(c2c1cccc2)C
• InChI: InChI=1S/C18H21N5OS/c1-22-11-17(15-4-2-3-5-16(15)22)25-12-18(24)20-9-13-8-14-10-19-6-7-23(14)21-13/h2-5,8,11,19H,6-7,9-10,12H2,1H3,(H,20,24)
• InChIKey: BSIBMHCKIQFWBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.857228
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0470234
• LogD (pH = 7.4): 0.62130404
• Log P: 1.0479139
• 摩尔折射率: 111.9015 cm^3
• 极化性: 39.71633 Å^3
• 极化表面积: 63.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.4
• LOG S: -2.13
• 极化表面积: 63.88 Å^2
• 可自由旋转的化学键: 5