methyl 5-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 565987
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)CN1Cc2n(nc(c2)C(=O)OC)CC1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)Cc1nc2c(n1C(C)C)cccc2
• InChI: InChI=1S/C19H23N5O2/c1-13(2)24-17-7-5-4-6-15(17)20-18(24)12-22-8-9-23-14(11-22)10-16(21-23)19(25)26-3/h4-7,10,13H,8-9,11-12H2,1-3H3
• InChIKey: NIJNQLYXRQAPFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[(1-isopropyl-1,3-benzodiazol-2-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[(1-isopropyl-1H-benzimidazol-2-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7245557
• LogD (pH = 7.4): 2.3436794
• Log P: 2.3612628
• 摩尔折射率: 109.9801 cm^3
• 极化性: 39.001312 Å^3
• 极化表面积: 65.18 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: 0
• Log P: 2.66
• LOG S: -3.04
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 5