methyl 4-({2-[2-(cyclopropylcarbamoyl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}methyl)-1H-pyrazole-3-carboxylate

• ChemBase编号: 637978
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c1(c(n[nH]c1)C(=O)OC)CN1Cc2n(nc(c2)CCC(=O)NC2CC2)CC1
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1CCn2c(C1)cc(n2)CCC(=O)NC1CC1
• InChI: InChI=1S/C18H24N6O3/c1-27-18(26)17-12(9-19-21-17)10-23-6-7-24-15(11-23)8-14(22-24)4-5-16(25)20-13-2-3-13/h8-9,13H,2-7,10-11H2,1H3,(H,19,21)(H,20,25)
• InChIKey: GUAIBESWDSMXIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({2-[2-(cyclopropylcarbamoyl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}methyl)-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-({2-[2-(cyclopropylcarbamoyl)ethyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}methyl)-1H-pyrazole-3-carboxylate
• 别名: methyl 4-{[2-[3-(cyclopropylamino)-3-oxopropyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.97039
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.07495046
• LogD (pH = 7.4): 0.14534384
• Log P: 0.14749412
• 摩尔折射率: 110.7808 cm^3
• 极化性: 37.645603 Å^3
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.69
• LOG S: -1.78
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 8