4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(4-methylpent-3-en-1-yl)piperidine

• ChemBase编号: 733746
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: c1(n(c(nn1)C1CCN(CC1)CCC=C(C)C)C)Cn1nccc1
• Canonical SMILES: CC(=CCCN1CCC(CC1)c1nnc(n1C)Cn1cccn1)C
• InChI: InChI=1S/C18H28N6/c1-15(2)6-4-10-23-12-7-16(8-13-23)18-21-20-17(22(18)3)14-24-11-5-9-19-24/h5-6,9,11,16H,4,7-8,10,12-14H2,1-3H3
• InChIKey: CYJJTTIICSIPJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6836098
• LogD (pH = 7.4): -0.18949077
• Log P: 1.6030977
• 摩尔折射率: 111.0089 cm^3
• 极化性: 36.921383 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.29
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6