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

• ChemBase编号: 364764
• 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(CC1)CCCn1c(ncc1)C)C)Cn1nccc1
• Canonical SMILES: Cc1nccn1CCCN1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C19H28N8/c1-16-20-8-14-26(16)10-4-9-25-12-5-17(6-13-25)19-23-22-18(24(19)2)15-27-11-3-7-21-27/h3,7-8,11,14,17H,4-6,9-10,12-13,15H2,1-2H3
• InChIKey: VHISGQJPLRSJEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methyl-1H-imidazol-1-yl)propyl]-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[3-(2-methylimidazol-1-yl)propyl]piperidine
• 别名: 1-[3-(2-methyl-1H-imidazol-1-yl)propyl]-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): -4.0903454
• LogD (pH = 7.4): -1.934673
• Log P: 0.043141767
• 摩尔折射率: 118.3823 cm^3
• 极化性: 39.73941 Å^3
• 极化表面积: 69.59 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: 0.51
• LOG S: -1.31
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 7