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

• ChemBase编号: 407488
• 分子式: C16H27ClN4
• 平均质量: 310.86538
• 单一同位素质量: 310.19242456
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CC(N2CCCCC2)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCC(C1)N1CCCCC1)Cl)C
• InChI: InChI=1S/C16H27ClN4/c1-3-15-14(16(17)19(2)18-15)12-20-10-7-13(11-20)21-8-5-4-6-9-21/h13H,3-12H2,1-2H3
• InChIKey: XGSTXFDFYLFIHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0758027
• LogD (pH = 7.4): 0.32333314
• Log P: 2.3106766
• 摩尔折射率: 100.2561 cm^3
• 极化性: 34.409973 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 2.14
• LOG S: -2.29
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4