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

• ChemBase编号: 680451
• 分子式: C17H24N8
• 平均质量: 340.42606
• 单一同位素质量: 340.21239281
• SMILES: c1(n(c(nn1)C1CN(Cc2n(ccn2)C)CCC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1nccn1C)Cn1cccn1
• InChI: InChI=1S/C17H24N8/c1-22-10-7-18-15(22)12-24-8-3-5-14(11-24)17-21-20-16(23(17)2)13-25-9-4-6-19-25/h4,6-7,9-10,14H,3,5,8,11-13H2,1-2H3
• InChIKey: XMXPFLQWIRLIRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(1-methylimidazol-2-yl)methyl]piperidine
• 别名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-[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): -1.7035937
• LogD (pH = 7.4): -0.25106263
• Log P: 0.011943453
• 摩尔折射率: 108.7728 cm^3
• 极化性: 36.137142 Å^3
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.34
• LOG S: -2.27
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 5