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

• ChemBase编号: 574042
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c12n(nc(c1)CNC(=O)N1CCOCC1)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(N1CCOCC1)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C19H31N5O2/c25-19(22-9-11-26-12-10-22)20-14-16-13-18-15-23(7-4-8-24(18)21-16)17-5-2-1-3-6-17/h13,17H,1-12,14-15H2,(H,20,25)
• InChIKey: BSIQMEQXBIVFBK-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)morpholine-4-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)morpholine-4-carboxamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.933952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.71522
• LogD (pH = 7.4): 0.058014955
• Log P: 0.8716022
• 摩尔折射率: 112.2318 cm^3
• 极化性: 38.906822 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.42
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 3