4-cyano-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1H-pyrrole-2-carboxamide

• ChemBase编号: 741871
• 分子式: C14H16N6O
• 平均质量: 284.31644
• 单一同位素质量: 284.13855916
• SMILES: n12nc(cc1CNCCC2)CNC(=O)c1[nH]cc(c1)C#N
• Canonical SMILES: N#Cc1c[nH]c(c1)C(=O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C14H16N6O/c15-6-10-4-13(17-7-10)14(21)18-8-11-5-12-9-16-2-1-3-20(12)19-11/h4-5,7,16-17H,1-3,8-9H2,(H,18,21)
• InChIKey: GLSLATHAJBECEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-cyano-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1H-pyrrole-2-carboxamide
• 别名: 4-cyano-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.188886
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.381428
• LogD (pH = 7.4): -1.7529955
• Log P: -0.4958666
• 摩尔折射率: 89.4067 cm^3
• 极化性: 29.057842 Å^3
• 极化表面积: 98.53 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: 4
• 质子供体: 3
• Log P: 0.48
• LOG S: -1.95
• 极化表面积: 98.53 Å^2
• 可自由旋转的化学键: 3