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

• ChemBase编号: 723735
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c1(n(ccn1)C)C(C1CCN(C(=O)CCc2nn3c(c2)CNCC3)CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)C(c1nccn1C)O)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H28N6O2/c1-23-10-7-21-19(23)18(27)14-4-8-24(9-5-14)17(26)3-2-15-12-16-13-20-6-11-25(16)22-15/h7,10,12,14,18,20,27H,2-6,8-9,11,13H2,1H3
• InChIKey: QZRMXZOZEFMIRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• IUPAC传统名: 1-{4-[hydroxy(1-methylimidazol-2-yl)methyl]piperidin-1-yl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• 别名: (1-methyl-1H-imidazol-2-yl){1-[3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanoyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 13.328666
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2771885
• LogD (pH = 7.4): -1.248507
• Log P: -0.80196446
• 摩尔折射率: 113.297 cm^3
• 极化性: 39.23967 Å^3
• 极化表面积: 88.21 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: 5
• 质子供体: 2
• Log P: -1.18
• LOG S: -2.22
• 极化表面积: 88.21 Å^2
• 可自由旋转的化学键: 5