5-(furan-2-carbonyl)-2-{octahydro-1H-pyrido[1,2-a]piperazin-2-ylmethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine

• ChemBase编号: 394932
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c12n(nc(c1)CN1CC3N(CC1)CCCC3)CCN(C(=O)c1occc1)C2
• Canonical SMILES: O=C(c1ccco1)N1CCn2c(C1)cc(n2)CN1CCN2C(C1)CCCC2
• InChI: InChI=1S/C20H27N5O2/c26-20(19-5-3-11-27-19)24-9-10-25-18(15-24)12-16(21-25)13-22-7-8-23-6-2-1-4-17(23)14-22/h3,5,11-12,17H,1-2,4,6-10,13-15H2
• InChIKey: NCEJKOVKEBRCSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(furan-2-carbonyl)-2-{octahydro-1H-pyrido[1,2-a]piperazin-2-ylmethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine
• IUPAC传统名: 5-(furan-2-carbonyl)-2-{octahydropyrido[1,2-a]piperazin-2-ylmethyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine
• 别名: 2-{[5-(2-furoyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}octahydro-2H-pyrido[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.09041
• LogD (pH = 7.4): -0.38839486
• Log P: 1.0124156
• 摩尔折射率: 114.628 cm^3
• 极化性: 39.406803 Å^3
• 极化表面积: 57.75 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: 0
• Log P: -0.17
• LOG S: -3.06
• 极化表面积: 57.75 Å^2
• 可自由旋转的化学键: 3