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

• ChemBase编号: 319948
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: c1(n(cc(c1)C#N)C)C(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)NCc1nn2c(c1)CNCCC2)C
• InChI: InChI=1S/C15H18N6O/c1-20-10-11(7-16)5-14(20)15(22)18-8-12-6-13-9-17-3-2-4-21(13)19-12/h5-6,10,17H,2-4,8-9H2,1H3,(H,18,22)
• InChIKey: DDXHADDBSKTHHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-1-methyl-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-1-methyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyrrole-2-carboxamide
• 别名: 4-cyano-1-methyl-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: 14.969068
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.157751
• LogD (pH = 7.4): -1.5292513
• Log P: -0.2721905
• 摩尔折射率: 94.3034 cm^3
• 极化性: 30.813515 Å^3
• 极化表面积: 87.67 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: 2
• Log P: -0.2
• LOG S: -2.78
• 极化表面积: 87.67 Å^2
• 可自由旋转的化学键: 3