5-(4-methoxyphenyl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}furan-2-carboxamide

• ChemBase编号: 375706
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n12nc(cc1CNCC2)CNC(=O)c1oc(cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H20N4O3/c1-25-16-4-2-13(3-5-16)17-6-7-18(26-17)19(24)21-11-14-10-15-12-20-8-9-23(15)22-14/h2-7,10,20H,8-9,11-12H2,1H3,(H,21,24)
• InChIKey: RRWWTSYCDUNVQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methoxyphenyl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}furan-2-carboxamide
• IUPAC传统名: 5-(4-methoxyphenyl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}furan-2-carboxamide
• 别名: 5-(4-methoxyphenyl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.3833275
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.036929
• LogD (pH = 7.4): 0.631394
• Log P: 1.0579941
• 摩尔折射率: 108.0512 cm^3
• 极化性: 37.978943 Å^3
• 极化表面积: 81.32 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: 2
• Log P: 1.02
• LOG S: -2.64
• 极化表面积: 81.32 Å^2
• 可自由旋转的化学键: 5