N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-5-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 833428
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(nn2c(c1)CN(CC2)C(C)C)C(=O)N[C@@H]1[C@@H](N2CCCCC2)COC1
• Canonical SMILES: CC(N1CCn2c(C1)cc(n2)C(=O)N[C@H]1COC[C@@H]1N1CCCCC1)C
• InChI: InChI=1S/C19H31N5O2/c1-14(2)23-8-9-24-15(11-23)10-16(21-24)19(25)20-17-12-26-13-18(17)22-6-4-3-5-7-22/h10,14,17-18H,3-9,11-13H2,1-2H3,(H,20,25)/t17-,18-/m0/s1
• InChIKey: HUTOJZFCIXTVIW-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-5-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-isopropyl-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-isopropyl-N-[(3R*,4R*)-4-piperidin-1-yltetrahydrofuran-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.113518
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.806288
• LogD (pH = 7.4): 0.68895394
• Log P: 1.0945728
• 摩尔折射率: 112.7591 cm^3
• 极化性: 39.089497 Å^3
• 极化表面积: 62.63 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: 1.72
• LOG S: -3.3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4