(3R)-1-{[5-(5-methoxy-1H-indole-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}pyrrolidin-3-ol

• ChemBase编号: 461316
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CN3C[C@@H](CC3)O)CC2)[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)N1CCn2c(C1)cc(n2)CN1CC[C@H](C1)O
• InChI: InChI=1S/C21H25N5O3/c1-29-18-2-3-19-14(8-18)9-20(22-19)21(28)25-6-7-26-16(12-25)10-15(23-26)11-24-5-4-17(27)13-24/h2-3,8-10,17,22,27H,4-7,11-13H2,1H3/t17-/m1/s1
• InChIKey: DBRUTAGPXXVPRE-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-{[5-(5-methoxy-1H-indole-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}pyrrolidin-3-ol
• IUPAC传统名: (3R)-1-{[5-(5-methoxy-1H-indole-2-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}pyrrolidin-3-ol
• 别名: (3R)-1-({5-[(5-methoxy-1H-indol-2-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 12.642994
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.228858
• LogD (pH = 7.4): 0.15832242
• Log P: 0.31410795
• 摩尔折射率: 120.6609 cm^3
• 极化性: 42.704712 Å^3
• 极化表面积: 86.62 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: 5
• 质子供体: 2
• Log P: -1.98
• LOG S: -1.7
• 极化表面积: 86.62 Å^2
• 可自由旋转的化学键: 4