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

• ChemBase编号: 706988
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n12nc(cc1CNCC2)CCC(=O)N1CC(Cn2cncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1cncc1)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H26N6O/c25-18(4-3-16-10-17-11-19-6-9-24(17)21-16)23-7-1-2-15(13-23)12-22-8-5-20-14-22/h5,8,10,14-15,19H,1-4,6-7,9,11-13H2
• InChIKey: CJFUCETYKOJFBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• IUPAC传统名: 1-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• 别名: 2-{3-[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]-3-oxopropyl}-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): -2.923103
• LogD (pH = 7.4): -0.7850718
• Log P: -0.2781807
• 摩尔折射率: 107.31 cm^3
• 极化性: 36.84399 Å^3
• 极化表面积: 67.98 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: 1
• Log P: -0.66
• LOG S: -2.44
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5