4-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidine-3-carbonyl)morpholine

• ChemBase编号: 844615
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: n1n2c(cc1CN1CC(C(=O)N3CCOCC3)CCC1)CNCC2
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H27N5O2/c23-17(21-6-8-24-9-7-21)14-2-1-4-20(12-14)13-15-10-16-11-18-3-5-22(16)19-15/h10,14,18H,1-9,11-13H2
• InChIKey: HHWQBTOQFIHVRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidine-3-carbonyl)morpholine
• IUPAC传统名: 4-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidine-3-carbonyl)morpholine
• 别名: 2-{[3-(4-morpholinylcarbonyl)-1-piperidinyl]methyl}-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: 1
• LogD (pH = 5.5): -4.6554265
• LogD (pH = 7.4): -1.3839465
• Log P: -0.61827326
• 摩尔折射率: 103.0564 cm^3
• 极化性: 35.615543 Å^3
• 极化表面积: 62.63 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: 5
• 质子供体: 1
• Log P: -1.11
• LOG S: -1.99
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 3