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

• ChemBase编号: 767762
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n12nc(cc1CNCC2)CCC(=O)N1CCC(Nc2ncccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Nc1ccccn1)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H26N6O/c26-19(5-4-16-13-17-14-20-9-12-25(17)23-16)24-10-6-15(7-11-24)22-18-3-1-2-8-21-18/h1-3,8,13,15,20H,4-7,9-12,14H2,(H,21,22)
• InChIKey: UGHQSUBLLIHLCZ-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-{4-[(pyridin-2-yl)amino]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-[4-(pyridin-2-ylamino)piperidin-1-yl]propan-1-one
• 别名: N-{1-[3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanoyl]-4-piperidinyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1370792
• LogD (pH = 7.4): -0.5369675
• Log P: -0.035980973
• 摩尔折射率: 113.0897 cm^3
• 极化性: 38.425808 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.17
• LOG S: -3.24
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5