4-(2-{4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}ethyl)morpholine

• ChemBase编号: 838579
• 分子式: C17H30ClN5O
• 平均质量: 355.906
• 单一同位素质量: 355.21388829
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCN(CCN2CCOCC2)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCN(CC1)CCN1CCOCC1)Cl)C
• InChI: InChI=1S/C17H30ClN5O/c1-3-16-15(17(18)20(2)19-16)14-23-8-6-21(7-9-23)4-5-22-10-12-24-13-11-22/h3-14H2,1-2H3
• InChIKey: KARARMXHAVLZLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}ethyl)morpholine
• IUPAC传统名: 4-(2-{4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl}ethyl)morpholine
• 别名: 4-(2-{4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.722802
• LogD (pH = 7.4): 0.39351112
• Log P: 1.1407276
• 摩尔折射率: 110.6721 cm^3
• 极化性: 38.479694 Å^3
• 极化表面积: 36.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.52
• LOG S: -1.23
• 极化表面积: 36.77 Å^2
• 可自由旋转的化学键: 6