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

• ChemBase编号: 565506
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(nn2c(c1)CN(C(=O)CCn1c(nc3c1cccc3)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)CCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C19H21N5O3/c1-13-20-15-5-3-4-6-17(15)23(13)8-7-18(25)22-9-10-24-14(12-22)11-16(21-24)19(26)27-2/h3-6,11H,7-10,12H2,1-2H3
• InChIKey: BBHORWDUYWKQRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[3-(2-methyl-1H-1,3-benzodiazol-1-yl)propanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[3-(2-methyl-1,3-benzodiazol-1-yl)propanoyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[3-(2-methyl-1H-benzimidazol-1-yl)propanoyl]-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): 0.3703413
• LogD (pH = 7.4): 1.0281383
• Log P: 1.051787
• 摩尔折射率: 109.7833 cm^3
• 极化性: 38.776505 Å^3
• 极化表面积: 82.25 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: 1.5
• LOG S: -3.16
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 5