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

• ChemBase编号: 476806
• 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(CC2)Cc1ncccc1
• Canonical SMILES: O=C(NC1CCCC1)CCc1nn2c(c1)CN(CC2)Cc1ccccn1
• InChI: InChI=1S/C20H27N5O/c26-20(22-16-5-1-2-6-16)9-8-17-13-19-15-24(11-12-25(19)23-17)14-18-7-3-4-10-21-18/h3-4,7,10,13,16H,1-2,5-6,8-9,11-12,14-15H2,(H,22,26)
• InChIKey: OPDCHVGLNQMWDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.472707
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2352617
• LogD (pH = 7.4): 1.3370602
• Log P: 1.4069196
• 摩尔折射率: 111.963 cm^3
• 极化性: 39.11958 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