4-[5-(1-propylpiperidin-4-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]morpholine

• ChemBase编号: 789641
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(nn2c(c1)CN(C1CCN(CC1)CCC)CC2)C(=O)N1CCOCC1
• Canonical SMILES: CCCN1CCC(CC1)N1CCn2c(C1)cc(n2)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H31N5O2/c1-2-5-21-6-3-16(4-7-21)23-8-9-24-17(15-23)14-18(20-24)19(25)22-10-12-26-13-11-22/h14,16H,2-13,15H2,1H3
• InChIKey: RVHNZMSPZAOUEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(1-propylpiperidin-4-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]morpholine
• IUPAC传统名: 4-[5-(1-propylpiperidin-4-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]morpholine
• 别名: 2-(morpholin-4-ylcarbonyl)-5-(1-propylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.048763
• LogD (pH = 7.4): -1.7799404
• Log P: 0.4624576
• 摩尔折射率: 113.7106 cm^3
• 极化性: 39.08945 Å^3
• 极化表面积: 53.84 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: 0
• Log P: 0.26
• LOG S: -3.37
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 4