methyl 5-(2-methyl-1H-1,3-benzodiazole-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 744686
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(nn2c(c1)CN(C(=O)c1c3nc([nH]c3ccc1)C)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1cccc2c1nc([nH]2)C
• InChI: InChI=1S/C18H19N5O3/c1-11-19-14-6-3-5-13(16(14)20-11)17(24)22-7-4-8-23-12(10-22)9-15(21-23)18(25)26-2/h3,5-6,9H,4,7-8,10H2,1-2H3,(H,19,20)
• InChIKey: YULVUWDOUOZOFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(2-methyl-1H-1,3-benzodiazole-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-(2-methyl-1H-1,3-benzodiazole-4-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[(2-methyl-1H-benzimidazol-4-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.50422
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.63677716
• LogD (pH = 7.4): 0.827495
• Log P: 0.83065754
• 摩尔折射率: 106.2242 cm^3
• 极化性: 36.733833 Å^3
• 极化表面积: 93.11 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: 1
• Log P: 1.48
• LOG S: -3.04
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 3