N-cyclopropyl-5-[2-(phenylformamido)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 702988
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(nn2c(c1)CN(C(=O)CNC(=O)c1ccccc1)CCC2)C(=O)NC1CC1
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)C(=O)NC1CC1)CNC(=O)c1ccccc1
• InChI: InChI=1S/C20H23N5O3/c26-18(12-21-19(27)14-5-2-1-3-6-14)24-9-4-10-25-16(13-24)11-17(23-25)20(28)22-15-7-8-15/h1-3,5-6,11,15H,4,7-10,12-13H2,(H,21,27)(H,22,28)
• InChIKey: XSZYPQJPDAKITN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-[2-(phenylformamido)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-[2-(phenylformamido)acetyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-[(benzoylamino)acetyl]-N-cyclopropyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: -0.33
• LOG S: -3.01
• 极化表面积: 96.33 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.102101
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.052454278
• LogD (pH = 7.4): 0.052455228
• Log P: 0.052455317
• 摩尔折射率: 114.8375 cm^3
• 极化性: 38.780155 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5