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

• ChemBase编号: 857886
• 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)CO)CCCN(C2)C1CCCCC1
• Canonical SMILES: OCc1ccc(o1)C(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C20H28N4O3/c25-14-18-7-8-19(27-18)20(26)21-12-15-11-17-13-23(9-4-10-24(17)22-15)16-5-2-1-3-6-16/h7-8,11,16,25H,1-6,9-10,12-14H2,(H,21,26)
• InChIKey: WCFJYGUSMJZSEE-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-(hydroxymethyl)furan-2-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-(hydroxymethyl)furan-2-carboxamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-5-(hydroxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.362465
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5434613
• LogD (pH = 7.4): 0.22977349
• Log P: 1.0433685
• 摩尔折射率: 114.442 cm^3
• 极化性: 39.158436 Å^3
• 极化表面积: 83.53 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: 2
• Log P: 0.99
• LOG S: -2.76
• 极化表面积: 83.53 Å^2
• 可自由旋转的化学键: 5