N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 414270
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)NCC1CN(C(=O)C1)C1CCCC1
• Canonical SMILES: CN1CCn2c(C1)cc(n2)C(=O)NCC1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C18H27N5O2/c1-21-6-7-23-15(12-21)9-16(20-23)18(25)19-10-13-8-17(24)22(11-13)14-4-2-3-5-14/h9,13-14H,2-8,10-12H2,1H3,(H,19,25)
• InChIKey: LSZFCMVHRCTFRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-5-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.058785
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45003283
• LogD (pH = 7.4): 0.0271156
• Log P: 0.038342144
• 摩尔折射率: 106.6237 cm^3
• 极化性: 36.256634 Å^3
• 极化表面积: 70.47 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: 4
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.45
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4