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

• ChemBase编号: 375033
• 分子式: C20H32N6O
• 平均质量: 372.50768
• 单一同位素质量: 372.26375967
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)NCc1nn2c(c1)CN(CCC2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)Cn1nc(c(c1C)CC)C
• InChI: InChI=1S/C20H32N6O/c1-5-8-24-9-7-10-25-18(13-24)11-17(23-25)12-21-20(27)14-26-16(4)19(6-2)15(3)22-26/h11H,5-10,12-14H2,1-4H3,(H,21,27)
• InChIKey: DRYFEWGNCPOILT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.595027
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4865508
• LogD (pH = 7.4): 0.25313595
• Log P: 1.4477123
• 摩尔折射率: 130.7313 cm^3
• 极化性: 41.00446 Å^3
• 极化表面积: 67.98 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: 1.81
• LOG S: -3.46
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7