2,3-dimethyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1H-indole-5-carboxamide

• ChemBase编号: 816529
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: n12c(cc(n1)CNC(=O)c1cc3c(c([nH]c3cc1)C)C)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1ccc2c(c1)c(C)c([nH]2)C)C
• InChI: InChI=1S/C22H29N5O/c1-14(2)12-26-7-8-27-19(13-26)10-18(25-27)11-23-22(28)17-5-6-21-20(9-17)15(3)16(4)24-21/h5-6,9-10,14,24H,7-8,11-13H2,1-4H3,(H,23,28)
• InChIKey: QTQVOZNSXBPFPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1H-indole-5-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1H-indole-5-carboxamide
• 别名: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2,3-dimethyl-1H-indole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.772579
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5195659
• LogD (pH = 7.4): 2.2878606
• Log P: 3.027288
• 摩尔折射率: 124.4997 cm^3
• 极化性: 43.747604 Å^3
• 极化表面积: 65.95 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: 2.73
• LOG S: -4.3
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 5