5-methyl-2-phenyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}furan-3-carboxamide

• ChemBase编号: 366164
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(c(oc(c1)C)c1ccccc1)C(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: Cc1oc(c(c1)C(=O)NCc1cc2n(n1)CCCNC2)c1ccccc1
• InChI: InChI=1S/C20H22N4O2/c1-14-10-18(19(26-14)15-6-3-2-4-7-15)20(25)22-12-16-11-17-13-21-8-5-9-24(17)23-16/h2-4,6-7,10-11,21H,5,8-9,12-13H2,1H3,(H,22,25)
• InChIKey: YSCRGUMBXIRMGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-phenyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}furan-3-carboxamide
• IUPAC传统名: 5-methyl-2-phenyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}furan-3-carboxamide
• 别名: 5-methyl-2-phenyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 14.854499
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3303757
• LogD (pH = 7.4): 0.2981237
• Log P: 1.5551853
• 摩尔折射率: 111.7256 cm^3
• 极化性: 39.070007 Å^3
• 极化表面积: 72.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.34
• 极化表面积: 72.09 Å^2
• 可自由旋转的化学键: 4