4-(2-{1-[5-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]piperidin-2-yl}ethyl)morpholine

• ChemBase编号: 725138
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: c1(nn2c(c1)CN(CC2)C(C)C)C(=O)N1C(CCN2CCOCC2)CCCC1
• Canonical SMILES: CC(N1CCn2c(C1)cc(n2)C(=O)N1CCCCC1CCN1CCOCC1)C
• InChI: InChI=1S/C21H35N5O2/c1-17(2)24-9-10-26-19(16-24)15-20(22-26)21(27)25-7-4-3-5-18(25)6-8-23-11-13-28-14-12-23/h15,17-18H,3-14,16H2,1-2H3
• InChIKey: ZIVVFUDCWOHKRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{1-[5-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]piperidin-2-yl}ethyl)morpholine
• IUPAC传统名: 4-[2-(1-{5-isopropyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}piperidin-2-yl)ethyl]morpholine
• 别名: 5-isopropyl-2-{[2-(2-morpholin-4-ylethyl)piperidin-1-yl]carbonyl}-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): -1.1102784
• LogD (pH = 7.4): 1.1301662
• Log P: 1.3184415
• 摩尔折射率: 122.851 cm^3
• 极化性: 42.766518 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.4
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 5