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

• ChemBase编号: 391063
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c12n(nc(c1)CNC(=O)c1oc(cc1)COC)CCCN(C2)CC(C)C
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nn2c(c1)CN(CCC2)CC(C)C
• InChI: InChI=1S/C19H28N4O3/c1-14(2)11-22-7-4-8-23-16(12-22)9-15(21-23)10-20-19(24)18-6-5-17(26-18)13-25-3/h5-6,9,14H,4,7-8,10-13H2,1-3H3,(H,20,24)
• InChIKey: UJQCRMMSUJFOHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.68451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7332904
• LogD (pH = 7.4): 0.020108875
• Log P: 1.1315277
• 摩尔折射率: 111.9232 cm^3
• 极化性: 38.113773 Å^3
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.91
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 7