[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl})methylamine

• ChemBase编号: 619764
• 分子式: C16H29ClN4O
• 平均质量: 328.88066
• 单一同位素质量: 328.20298925
• SMILES: c1(c(n(nc1CC)C)Cl)CN(CC1CN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(C1)CN(Cc1c(CC)nn(c1Cl)C)C
• InChI: InChI=1S/C16H29ClN4O/c1-5-15-14(16(17)20(3)18-15)12-19(2)10-13-6-7-21(11-13)8-9-22-4/h13H,5-12H2,1-4H3
• InChIKey: PLGNHGSRQNQNPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl})methylamine
• IUPAC传统名: [(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl})methylamine
• 别名: 1-(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6636798
• LogD (pH = 7.4): -0.59072536
• Log P: 1.5308834
• 摩尔折射率: 104.1412 cm^3
• 极化性: 35.836563 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -2.29
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8