methyl 5-(2-chloropyridine-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 454187
• 分子式: C15H15ClN4O3
• 平均质量: 334.7576
• 单一同位素质量: 334.08326804
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc(ncc1)Cl)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1ccnc(c1)Cl
• InChI: InChI=1S/C15H15ClN4O3/c1-23-15(22)12-8-11-9-19(5-2-6-20(11)18-12)14(21)10-3-4-17-13(16)7-10/h3-4,7-8H,2,5-6,9H2,1H3
• InChIKey: ISGMIKHUPHJVQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(2-chloropyridine-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-(2-chloropyridine-4-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-(2-chloroisonicotinoyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0278834
• LogD (pH = 7.4): 1.027884
• Log P: 1.027884
• 摩尔折射率: 96.5822 cm^3
• 极化性: 31.790203 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.6
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 3