N-[2-(2,5-dimethylphenoxy)ethyl]-N-methyl-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase编号: 477067
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N(CCOc1c(ccc(c1)C)C)C
• Canonical SMILES: Cc1ccc(c(c1)OCCN(C(=O)CCc1nn2c(c1)CNCCC2)C)C
• InChI: InChI=1S/C21H30N4O2/c1-16-5-6-17(2)20(13-16)27-12-11-24(3)21(26)8-7-18-14-19-15-22-9-4-10-25(19)23-18/h5-6,13-14,22H,4,7-12,15H2,1-3H3
• InChIKey: BPZNELZOECQPMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,5-dimethylphenoxy)ethyl]-N-methyl-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-[2-(2,5-dimethylphenoxy)ethyl]-N-methyl-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-[2-(2,5-dimethylphenoxy)ethyl]-N-methyl-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8604106
• LogD (pH = 7.4): 0.7610155
• Log P: 2.0354254
• 摩尔折射率: 118.7183 cm^3
• 极化性: 41.27299 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.43
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7