2-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-ylmethyl]-N-cyclopentyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 767767
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c12n(nc(c1)CN1C[C@H]3[C@@H](C1)CC=CC3)CCN(C(=O)NC1CCCC1)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CN1C[C@@H]2[C@H](C1)CC=CC2)NC1CCCC1
• InChI: InChI=1S/C21H31N5O/c27-21(22-18-7-3-4-8-18)25-9-10-26-20(15-25)11-19(23-26)14-24-12-16-5-1-2-6-17(16)13-24/h1-2,11,16-18H,3-10,12-15H2,(H,22,27)/t16-,17+
• InChIKey: APQWRXNSVSCDGD-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-ylmethyl]-N-cyclopentyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-ylmethyl]-N-cyclopentyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: N-cyclopentyl-2-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylmethyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.936622
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0750505
• LogD (pH = 7.4): 0.6792884
• Log P: 1.7848071
• 摩尔折射率: 118.6915 cm^3
• 极化性: 40.992317 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.66
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3