N-cyclopentyl-3-[5-(pyridin-3-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide

• ChemBase编号: 755631
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n12c(cc(n1)CCC(=O)NC1CCCC1)CN(Cc1cnccc1)CC2
• Canonical SMILES: O=C(NC1CCCC1)CCc1nn2c(c1)CN(CC2)Cc1cccnc1
• InChI: InChI=1S/C20H27N5O/c26-20(22-17-5-1-2-6-17)8-7-18-12-19-15-24(10-11-25(19)23-18)14-16-4-3-9-21-13-16/h3-4,9,12-13,17H,1-2,5-8,10-11,14-15H2,(H,22,26)
• InChIKey: IMNAYKSTHMMGDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-[5-(pyridin-3-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
• IUPAC传统名: N-cyclopentyl-3-[5-(pyridin-3-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
• 别名: N-cyclopentyl-3-[5-(3-pyridinylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.500028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2591547
• LogD (pH = 7.4): 1.1576334
• Log P: 1.3254478
• 摩尔折射率: 112.4852 cm^3
• 极化性: 39.11874 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.07
• LOG S: -1.85
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6