1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 336904
• 分子式: C20H33N7
• 平均质量: 371.52292
• 单一同位素质量: 371.27974409
• SMILES: n1(c(nnc1C1CCN(Cc2c(nn(c2)C)C)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cn(nc1C)C)CN1CCCC1
• InChI: InChI=1S/C20H33N7/c1-4-27-19(15-25-9-5-6-10-25)21-22-20(27)17-7-11-26(12-8-17)14-18-13-24(3)23-16(18)2/h13,17H,4-12,14-15H2,1-3H3
• InChIKey: VZVAUGRJYDRUIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.459654
• LogD (pH = 7.4): -0.27273297
• Log P: 0.7885627
• 摩尔折射率: 122.5595 cm^3
• 极化性: 41.558834 Å^3
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.0
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 6