1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(pyrrolidin-1-yl)piperidine

• ChemBase编号: 698354
• 分子式: C17H30N4
• 平均质量: 290.4469
• 单一同位素质量: 290.24704698
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(N2CCCC2)CCC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCCC(C1)N1CCCC1)C
• InChI: InChI=1S/C17H30N4/c1-4-21-15(3)17(14(2)18-21)13-19-9-7-8-16(12-19)20-10-5-6-11-20/h16H,4-13H2,1-3H3
• InChIKey: ZJVGLWJKDLTTDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(pyrrolidin-1-yl)piperidine
• IUPAC传统名: 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(pyrrolidin-1-yl)piperidine
• 别名: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(1-pyrrolidinyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8064172
• LogD (pH = 7.4): -0.56883085
• Log P: 1.9202486
• 摩尔折射率: 100.7652 cm^3
• 极化性: 34.279865 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: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -1.84
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 3