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

• ChemBase编号: 512502
• 分子式: C12H21ClN4O
• 平均质量: 272.77434
• 单一同位素质量: 272.14038899
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CC(OCC1)CN
• Canonical SMILES: NCC1OCCN(C1)Cc1c(CC)nn(c1Cl)C
• InChI: InChI=1S/C12H21ClN4O/c1-3-11-10(12(13)16(2)15-11)8-17-4-5-18-9(6-14)7-17/h9H,3-8,14H2,1-2H3
• InChIKey: MRERPZZMZKWSIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5277357
• LogD (pH = 7.4): -1.4685102
• Log P: 0.5377468
• 摩尔折射率: 84.2229 cm^3
• 极化性: 28.487854 Å^3
• 极化表面积: 56.31 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: 0.32
• LOG S: -0.46
• 极化表面积: 56.31 Å^2
• 可自由旋转的化学键: 4