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

• ChemBase编号: 533455
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n12nc(cc1CNCC2)CCC(=O)N1CCN(c2ccncc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccncc1)CCc1cc2n(n1)CCNC2
• InChI: InChI=1S/C19H26N6O/c26-19(3-2-16-14-18-15-21-8-11-25(18)22-16)24-10-1-9-23(12-13-24)17-4-6-20-7-5-17/h4-7,14,21H,1-3,8-13,15H2
• InChIKey: YXILRGODVQMGKM-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-4-yl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC传统名: 3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-[4-(pyridin-4-yl)-1,4-diazepan-1-yl]propan-1-one
• 别名: 2-{3-oxo-3-[4-(4-pyridinyl)-1,4-diazepan-1-yl]propyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2102232
• LogD (pH = 7.4): -1.3911052
• Log P: -0.11489958
• 摩尔折射率: 112.4754 cm^3
• 极化性: 38.420826 Å^3
• 极化表面积: 66.29 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: -0.29
• LOG S: -2.85
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4