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

• ChemBase编号: 710611
• 分子式: C19H28N8
• 平均质量: 368.47922
• 单一同位素质量: 368.24369294
• SMILES: c1(n(c(nn1)C1CCN(Cc2c(nn(c2)CC)C)CC1)C)Cn1nccc1
• Canonical SMILES: CCn1nc(c(c1)CN1CCC(CC1)c1nnc(n1C)Cn1cccn1)C
• InChI: InChI=1S/C19H28N8/c1-4-26-13-17(15(2)23-26)12-25-10-6-16(7-11-25)19-22-21-18(24(19)3)14-27-9-5-8-20-27/h5,8-9,13,16H,4,6-7,10-12,14H2,1-3H3
• InChIKey: OSFMWBHJVGTKSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0474918
• LogD (pH = 7.4): -0.27271903
• Log P: 0.59370166
• 摩尔折射率: 129.9918 cm^3
• 极化性: 39.726784 Å^3
• 极化表面积: 69.59 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: 0.7
• LOG S: -1.48
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 6