N-[2-(4-chlorophenyl)ethyl]-5-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 602307
• 分子式: C18H23ClN4O
• 平均质量: 346.85442
• 单一同位素质量: 346.15603906
• SMILES: c1(nn2c(c1)CN(CC2)C(C)C)C(=O)NCCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CCNC(=O)c1nn2c(c1)CN(CC2)C(C)C
• InChI: InChI=1S/C18H23ClN4O/c1-13(2)22-9-10-23-16(12-22)11-17(21-23)18(24)20-8-7-14-3-5-15(19)6-4-14/h3-6,11,13H,7-10,12H2,1-2H3,(H,20,24)
• InChIKey: VQNQXWMHASPDGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)ethyl]-5-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[2-(4-chlorophenyl)ethyl]-5-isopropyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-[2-(4-chlorophenyl)ethyl]-5-isopropyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.058839
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.042832
• LogD (pH = 7.4): 2.9053419
• Log P: 2.9417074
• 摩尔折射率: 108.3555 cm^3
• 极化性: 36.8866 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.31
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5