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

• ChemBase编号: 846394
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(nn2c(c1)CN(C(=O)Cc1noc3c1cccc3)CCC2)C(=O)NC1CC1
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)C(=O)NC1CC1)Cc1noc2c1cccc2
• InChI: InChI=1S/C20H21N5O3/c26-19(11-16-15-4-1-2-5-18(15)28-23-16)24-8-3-9-25-14(12-24)10-17(22-25)20(27)21-13-6-7-13/h1-2,4-5,10,13H,3,6-9,11-12H2,(H,21,27)
• InChIKey: JCXUZZODMIZVQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 0.90717745
• Log P: 0.90717757
• 摩尔折射率: 113.4831 cm^3
• 极化性: 39.41833 Å^3
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.16862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.90717655

Provided by Chembridge

• Log P: 1.41
• LOG S: -3.17
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1