N-cyclopropyl-3-{5-[5-(methoxymethyl)furan-2-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 710572
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCN(C(=O)c1oc(cc1)COC)C2
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCn2c(C1)cc(n2)CCC(=O)NC1CC1
• InChI: InChI=1S/C19H24N4O4/c1-26-12-16-5-6-17(27-16)19(25)22-8-9-23-15(11-22)10-14(21-23)4-7-18(24)20-13-2-3-13/h5-6,10,13H,2-4,7-9,11-12H2,1H3,(H,20,24)
• InChIKey: UGTLQGGXRQPRLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{5-[5-(methoxymethyl)furan-2-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{5-[5-(methoxymethyl)furan-2-carbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-cyclopropyl-3-{5-[5-(methoxymethyl)-2-furoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.044499
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13344488
• LogD (pH = 7.4): -0.13339761
• Log P: -0.133397
• 摩尔折射率: 109.6047 cm^3
• 极化性: 37.21128 Å^3
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.1
• LOG S: -2.29
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 7