1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one

• ChemBase编号: 473880
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n12nc(cc1CNCC2)CCC(=O)N1C(CCn2nccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H28N6O/c26-19(6-5-16-14-18-15-20-9-13-25(18)22-16)24-11-2-1-4-17(24)7-12-23-10-3-8-21-23/h3,8,10,14,17,20H,1-2,4-7,9,11-13,15H2
• InChIKey: SSCISLHLTAWEPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• IUPAC传统名: 1-{2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• 别名: 2-(3-oxo-3-{2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}propyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6082222
• LogD (pH = 7.4): 0.065732434
• Log P: 0.5042472
• 摩尔折射率: 122.8883 cm^3
• 极化性: 38.676865 Å^3
• 极化表面积: 67.98 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: 0.25
• LOG S: -3.32
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6