N-phenyl-5-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 341764
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(nn2c(c1)CN(C(=O)N1CCCC1)CCC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)C(=O)Nc1ccccc1)N1CCCC1
• InChI: InChI=1S/C19H23N5O2/c25-18(20-15-7-2-1-3-8-15)17-13-16-14-23(11-6-12-24(16)21-17)19(26)22-9-4-5-10-22/h1-3,7-8,13H,4-6,9-12,14H2,(H,20,25)
• InChIKey: XUCYOLYEWCDXMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.552662
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3751714
• LogD (pH = 7.4): 1.3751692
• Log P: 1.3751721
• 摩尔折射率: 111.7218 cm^3
• 极化性: 37.230785 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.31
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 2