N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,5-dimethylfuran-3-carboxamide

• ChemBase编号: 755491
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(c(oc(c1)C)C)C(=O)NCc1nn2c(c1)CN(C1CCCCC1)CCC2
• Canonical SMILES: Cc1oc(c(c1)C(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1)C
• InChI: InChI=1S/C21H30N4O2/c1-15-11-20(16(2)27-15)21(26)22-13-17-12-19-14-24(9-6-10-25(19)23-17)18-7-4-3-5-8-18/h11-12,18H,3-10,13-14H2,1-2H3,(H,22,26)
• InChIKey: BQWLNXZNWOBWEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.411133
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.21699145
• LogD (pH = 7.4): 1.5562438
• Log P: 2.3698387
• 摩尔折射率: 118.1705 cm^3
• 极化性: 40.208557 Å^3
• 极化表面积: 63.3 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: 1
• Log P: 3.2
• LOG S: -4.63
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 4