5-(4-methoxyphenyl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}furan-2-carboxamide

• ChemBase编号: 522027
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n12nc(cc1CNCCC2)CNC(=O)c1oc(cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H22N4O3/c1-26-17-5-3-14(4-6-17)18-7-8-19(27-18)20(25)22-12-15-11-16-13-21-9-2-10-24(16)23-15/h3-8,11,21H,2,9-10,12-13H2,1H3,(H,22,25)
• InChIKey: ASFXJLGNYQDZRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.383443
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7676064
• LogD (pH = 7.4): -0.13910641
• Log P: 1.1179539
• 摩尔折射率: 112.9166 cm^3
• 极化性: 39.81976 Å^3
• 极化表面积: 81.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.41
• LOG S: -3.08
• 极化表面积: 81.32 Å^2
• 可自由旋转的化学键: 5