5-cycloheptyl-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 643499
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(nn2c(c1)CN(CC2)C1CCCCCC1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)C1CCCCCC1)NCc1ccccn1
• InChI: InChI=1S/C20H27N5O/c26-20(22-14-16-7-5-6-10-21-16)19-13-18-15-24(11-12-25(18)23-19)17-8-3-1-2-4-9-17/h5-7,10,13,17H,1-4,8-9,11-12,14-15H2,(H,22,26)
• InChIKey: QOPOHCXIGOXNFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cycloheptyl-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-cycloheptyl-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-cycloheptyl-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.902655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.61044735
• LogD (pH = 7.4): 2.148573
• Log P: 2.3832574
• 摩尔折射率: 112.5644 cm^3
• 极化性: 38.914017 Å^3
• 极化表面积: 63.05 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: 1.4
• LOG S: -1.67
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4