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

• ChemBase编号: 684309
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c12n(nc(c1)CNC(=O)C1COCC1)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(C1COCC1)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C19H30N4O2/c24-19(15-7-10-25-14-15)20-12-16-11-18-13-22(8-4-9-23(18)21-16)17-5-2-1-3-6-17/h11,15,17H,1-10,12-14H2,(H,20,24)
• InChIKey: PRYRMDPDPFIUHN-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)oxolane-3-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)oxolane-3-carboxamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]tetrahydrofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.478192
• LogD (pH = 7.4): 0.29504326
• Log P: 1.1086406
• 摩尔折射率: 108.6829 cm^3
• 极化性: 37.76235 Å^3
• 极化表面积: 59.39 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: 0.49
• LOG S: -2.15
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4