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

• ChemBase编号: 316706
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c12n(nc(c1)CNC(=O)c1oc(cc1)OC)CCCN(C2)C1CCCCC1
• Canonical SMILES: COc1ccc(o1)C(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C20H28N4O3/c1-26-19-9-8-18(27-19)20(25)21-13-15-12-17-14-23(10-5-11-24(17)22-15)16-6-3-2-4-7-16/h8-9,12,16H,2-7,10-11,13-14H2,1H3,(H,21,25)
• InChIKey: WYJNWHXCWDXROP-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)-5-methoxyfuran-2-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-methoxyfuran-2-carboxamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-5-methoxy-2-furamide

理论计算性质

JChem

• Acid pKa: 13.819445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7644929
• LogD (pH = 7.4): 1.0087422
• Log P: 1.8223368
• 摩尔折射率: 113.4651 cm^3
• 极化性: 39.22216 Å^3
• 极化表面积: 72.53 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: 1
• Log P: 1.96
• LOG S: -3.59
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 5