3-{5-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-cyclopropylpropanamide

• ChemBase编号: 716851
• 分子式: C17H23ClN6O
• 平均质量: 362.85712
• 单一同位素质量: 362.16218707
• SMILES: n12c(cc(n1)CCC(=O)NC1CC1)CN(CC2)CCn1ncc(c1)Cl
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CC2)CCn1ncc(c1)Cl
• InChI: InChI=1S/C17H23ClN6O/c18-13-10-19-23(11-13)7-5-22-6-8-24-16(12-22)9-15(21-24)3-4-17(25)20-14-1-2-14/h9-11,14H,1-8,12H2,(H,20,25)
• InChIKey: UFCLUAYDXXZXBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-cyclopropylpropanamide
• IUPAC传统名: 3-{5-[2-(4-chloropyrazol-1-yl)ethyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-cyclopropylpropanamide
• 别名: 3-{5-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}-N-cyclopropylpropanamide

理论计算性质

JChem

• Acid pKa: 15.393359
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.91924375
• LogD (pH = 7.4): 0.5584564
• Log P: 0.7631353
• 摩尔折射率: 118.6247 cm^3
• 极化性: 36.85395 Å^3
• 极化表面积: 67.98 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: 4
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.34
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7