[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)[2-(morpholin-4-yl)propyl]amine

• ChemBase编号: 488587
• 分子式: C14H25ClN4O
• 平均质量: 300.8275
• 单一同位素质量: 300.17168912
• SMILES: c1(c(n(nc1C)C)Cl)CN(CC(N1CCOCC1)C)C
• Canonical SMILES: CN(Cc1c(C)nn(c1Cl)C)CC(N1CCOCC1)C
• InChI: InChI=1S/C14H25ClN4O/c1-11(19-5-7-20-8-6-19)9-17(3)10-13-12(2)16-18(4)14(13)15/h11H,5-10H2,1-4H3
• InChIKey: UYNBHIFDWWRGKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)[2-(morpholin-4-yl)propyl]amine
• IUPAC传统名: [(5-chloro-1,3-dimethylpyrazol-4-yl)methyl](methyl)[2-(morpholin-4-yl)propyl]amine
• 别名: N-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-morpholin-4-ylpropan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1253269
• LogD (pH = 7.4): 0.57116157
• Log P: 1.0096473
• 摩尔折射率: 94.4139 cm^3
• 极化性: 32.160538 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.98
• LOG S: -2.08
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5