methyl 5-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 318546
• 分子式: C14H18ClN5O2
• 平均质量: 323.77802
• 单一同位素质量: 323.11490252
• SMILES: c1(c(n(nc1C)C)Cl)CN1Cc2n(nc(c2)C(=O)OC)CC1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C14H18ClN5O2/c1-9-11(13(15)18(2)16-9)8-19-4-5-20-10(7-19)6-12(17-20)14(21)22-3/h6H,4-5,7-8H2,1-3H3
• InChIKey: VGPLUIAFYIOSKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.35018942
• LogD (pH = 7.4): 0.8025253
• Log P: 0.8830648
• 摩尔折射率: 105.9793 cm^3
• 极化性: 31.569391 Å^3
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.64
• LOG S: -1.96
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 4