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

• ChemBase编号: 605961
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n12nc(cc1CNCC2)CCC(=O)N1C(CCc2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1ccccn1)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C21H29N5O/c27-21(10-8-18-15-20-16-22-12-14-26(20)24-18)25-13-4-2-6-19(25)9-7-17-5-1-3-11-23-17/h1,3,5,11,15,19,22H,2,4,6-10,12-14,16H2
• InChIKey: STXZGTMENGDISY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-{2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-{2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 2-(3-oxo-3-{2-[2-(2-pyridinyl)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): -0.8310296
• LogD (pH = 7.4): 0.889508
• Log P: 1.3286531
• 摩尔折射率: 116.4184 cm^3
• 极化性: 40.962814 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: 1.06
• LOG S: -1.49
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6