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

• ChemBase编号: 576048
• 分子式: C20H33N7
• 平均质量: 371.52292
• 单一同位素质量: 371.27974409
• SMILES: n1(c(nnc1C1CCN(Cc2n(ccn2)CC)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1nccn1CC)CN1CCCC1
• InChI: InChI=1S/C20H33N7/c1-3-26-14-9-21-18(26)15-25-12-7-17(8-13-25)20-23-22-19(27(20)4-2)16-24-10-5-6-11-24/h9,14,17H,3-8,10-13,15-16H2,1-2H3
• InChIKey: MUBHJKSWAOLHJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(1-ethylimidazol-2-yl)methyl]piperidine
• 别名: 1-[(1-ethyl-1H-imidazol-2-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): -2.3458529
• LogD (pH = 7.4): 0.4081998
• Log P: 0.76451296
• 摩尔折射率: 110.9917 cm^3
• 极化性: 41.646362 Å^3
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.78
• LOG S: -2.42
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 7