4-({3-[2-(4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperazin-1-yl)ethoxy]phenyl}methyl)morpholine

• ChemBase编号: 616604
• 分子式: C24H33N5O3
• 平均质量: 439.55052
• 单一同位素质量: 439.25833994
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCN(CC1)CCOc1cc(CN2CCOCC2)ccc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCN(CC1)CCOc1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C24H33N5O3/c30-24(23-21-5-2-6-22(21)25-26-23)29-9-7-27(8-10-29)13-16-32-20-4-1-3-19(17-20)18-28-11-14-31-15-12-28/h1,3-4,17H,2,5-16,18H2,(H,25,26)
• InChIKey: GANKOYXEUBOMPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[2-(4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperazin-1-yl)ethoxy]phenyl}methyl)morpholine
• IUPAC传统名: 4-({3-[2-(4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperazin-1-yl)ethoxy]phenyl}methyl)morpholine
• 别名: 3-[(4-{2-[3-(4-morpholinylmethyl)phenoxy]ethyl}-1-piperazinyl)carbonyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 13.936689
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.14539059
• LogD (pH = 7.4): 1.8364455
• Log P: 1.9471172
• 摩尔折射率: 125.3774 cm^3
• 极化性: 47.43913 Å^3
• 极化表面积: 73.93 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: 6
• 质子供体: 1
• Log P: 2.3
• LOG S: -1.96
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 7