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

• ChemBase编号: 725127
• 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)CCCn1ncc(c1)C)C)Cn1nccc1
• Canonical SMILES: Cc1cnn(c1)CCCN1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C19H28N8/c1-16-13-21-26(14-16)10-4-8-25-11-5-17(6-12-25)19-23-22-18(24(19)2)15-27-9-3-7-20-27/h3,7,9,13-14,17H,4-6,8,10-12,15H2,1-2H3
• InChIKey: MFYNKDJNGWRKCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5515373
• LogD (pH = 7.4): -1.0900997
• Log P: 0.75615245
• 摩尔折射率: 130.0347 cm^3
• 极化性: 39.733486 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: 1.26
• LOG S: -1.96
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 7