5-[(2S)-1-methylpyrrolidine-2-carbonyl]-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 765680
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(nn2c(c1)CN(C(=O)[C@H]1N(CCC1)C)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: CN1CCC[C@H]1C(=O)N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1
• InChI: InChI=1S/C19H24N6O2/c1-23-8-4-6-17(23)19(27)24-9-10-25-15(13-24)11-16(22-25)18(26)21-12-14-5-2-3-7-20-14/h2-3,5,7,11,17H,4,6,8-10,12-13H2,1H3,(H,21,26)/t17-/m0/s1
• InChIKey: MACLDWBICIHCSG-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2S)-1-methylpyrrolidine-2-carbonyl]-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-[(2S)-1-methylpyrrolidine-2-carbonyl]-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-{[(2S)-1-methylpyrrolidin-2-yl]carbonyl}-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.901249
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4698312
• LogD (pH = 7.4): -0.71021783
• Log P: -0.124435335
• 摩尔折射率: 111.9357 cm^3
• 极化性: 38.38896 Å^3
• 极化表面积: 83.36 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: 1
• Log P: 0.01
• LOG S: -1.91
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 4