2-methoxy-N-({5-[2-methyl-2-(pyrrolidin-1-ylmethyl)propyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide

• ChemBase编号: 397677
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)CC(CN1CCCC1)(C)C
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)CC(CN1CCCC1)(C)C
• InChI: InChI=1S/C20H35N5O2/c1-20(2,15-23-7-4-5-8-23)16-24-9-6-10-25-18(13-24)11-17(22-25)12-21-19(26)14-27-3/h11H,4-10,12-16H2,1-3H3,(H,21,26)
• InChIKey: QYSBCKPBBSDRRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.38843
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.2028966
• LogD (pH = 7.4): -2.1983094
• Log P: 0.45898083
• 摩尔折射率: 119.3112 cm^3
• 极化性: 41.85504 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.49
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 8