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

• ChemBase编号: 603292
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(nn2c(c1)CN(C(=O)c1[nH]ccc1)CCC2)C(=O)NC1CC1
• Canonical SMILES: O=C(c1cc2n(n1)CCCN(C2)C(=O)c1[nH]ccc1)NC1CC1
• InChI: InChI=1S/C16H19N5O2/c22-15(18-11-4-5-11)14-9-12-10-20(7-2-8-21(12)19-14)16(23)13-3-1-6-17-13/h1,3,6,9,11,17H,2,4-5,7-8,10H2,(H,18,22)
• InChIKey: LCZGBLMYGJPNBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-(1H-pyrrole-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(1H-pyrrole-2-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-cyclopropyl-5-(1H-pyrrol-2-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: 13.610316
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.15762278
• LogD (pH = 7.4): 0.15762353
• Log P: 0.1576238
• 摩尔折射率: 96.6703 cm^3
• 极化性: 31.601738 Å^3
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -2.67
• LOG S: -0.52
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 3