5-benzyl-N-(pyrrolidin-3-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 592945
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(nn2c(c1)CN(Cc1ccccc1)CCC2)C(=O)NC1CCNC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)Cc1ccccc1)NC1CNCC1
• InChI: InChI=1S/C19H25N5O/c25-19(21-16-7-8-20-12-16)18-11-17-14-23(9-4-10-24(17)22-18)13-15-5-2-1-3-6-15/h1-3,5-6,11,16,20H,4,7-10,12-14H2,(H,21,25)
• InChIKey: LUEKDGIMCLPVRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-N-(pyrrolidin-3-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-benzyl-N-(pyrrolidin-3-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-benzyl-N-pyrrolidin-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.152008
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.948357
• LogD (pH = 7.4): -2.0789626
• Log P: 0.9193768
• 摩尔折射率: 109.7847 cm^3
• 极化性: 37.65569 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.2
• LOG S: -2.81
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4