1-cyclopropanecarbonyl-3-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)methyl]piperidine

• ChemBase编号: 625724
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(nn2c(c1)CNCC2)c1n(CC2CN(C(=O)C3CC3)CCC2)ccn1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1ccnc1c1nn2c(c1)CNCC2)C1CC1
• InChI: InChI=1S/C19H26N6O/c26-19(15-3-4-15)24-7-1-2-14(13-24)12-23-8-6-21-18(23)17-10-16-11-20-5-9-25(16)22-17/h6,8,10,14-15,20H,1-5,7,9,11-13H2
• InChIKey: SPWXITWWGGJTOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-3-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)methyl]piperidine
• IUPAC传统名: 1-cyclopropanecarbonyl-3-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)methyl]piperidine
• 别名: 2-(1-{[1-(cyclopropylcarbonyl)-3-piperidinyl]methyl}-1H-imidazol-2-yl)-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): -1.6221746
• LogD (pH = 7.4): 0.19111785
• Log P: 0.7594117
• 摩尔折射率: 120.5397 cm^3
• 极化性: 38.634274 Å^3
• 极化表面积: 67.98 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: -1.01
• LOG S: -2.23
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 4