2-{[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl}-N-(thiophen-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 611362
• 分子式: C19H26N6OS
• 平均质量: 386.51434
• 单一同位素质量: 386.18888048
• SMILES: c12n(nc(c1)CN1[C@H]3C[C@H](N(C3)C)C1)CCN(C(=O)NCc1sccc1)C2
• Canonical SMILES: CN1C[C@@H]2C[C@H]1CN2Cc1nn2c(c1)CN(CC2)C(=O)NCc1cccs1
• InChI: InChI=1S/C19H26N6OS/c1-22-11-16-8-15(22)12-24(16)10-14-7-17-13-23(4-5-25(17)21-14)19(26)20-9-18-3-2-6-27-18/h2-3,6-7,15-16H,4-5,8-13H2,1H3,(H,20,26)/t15-,16-/m0/s1
• InChIKey: NSKFMTRLWOZCEQ-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl}-N-(thiophen-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-{[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl}-N-(thiophen-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-{[(1S*,4S*)-5-methyl-2,5-diazabicyclo[2.2.1]hept-2-yl]methyl}-N-(2-thienylmethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.545837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8978239
• LogD (pH = 7.4): -0.12373525
• Log P: 0.72331536
• 摩尔折射率: 117.0671 cm^3
• 极化性: 40.703266 Å^3
• 极化表面积: 56.64 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: 4
• 质子供体: 1
• Log P: -0.98
• LOG S: -2.49
• 极化表面积: 56.64 Å^2
• 可自由旋转的化学键: 4