1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

• ChemBase编号: 743873
• 分子式: C17H29ClN4O
• 平均质量: 340.89136
• 单一同位素质量: 340.20298925
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CC(CN2CCCCC2)(CC1)O
• Canonical SMILES: CCc1nn(c(c1CN1CCC(C1)(O)CN1CCCCC1)Cl)C
• InChI: InChI=1S/C17H29ClN4O/c1-3-15-14(16(18)20(2)19-15)11-22-10-7-17(23,13-22)12-21-8-5-4-6-9-21/h23H,3-13H2,1-2H3
• InChIKey: RTWMXMQWKILERW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.001696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5810528
• LogD (pH = 7.4): -0.7813901
• Log P: 1.5443432
• 摩尔折射率: 106.438 cm^3
• 极化性: 36.879436 Å^3
• 极化表面积: 44.53 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: 1
• Log P: 2.28
• LOG S: -2.62
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5