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

• ChemBase编号: 368427
• 分子式: C19H26N8
• 平均质量: 366.46334
• 单一同位素质量: 366.22804287
• SMILES: c1(n(c(nn1)C1CCN(Cc2nc[nH]c2C)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: Cc1[nH]cnc1CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C19H26N8/c1-14-17(21-13-20-14)11-25-9-5-15(6-10-25)19-24-23-18(27(19)16-3-4-16)12-26-8-2-7-22-26/h2,7-8,13,15-16H,3-6,9-12H2,1H3,(H,20,21)
• InChIKey: GARXGOKQTTWNEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.321926
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4677706
• LogD (pH = 7.4): -0.1449778
• Log P: 0.30579123
• 摩尔折射率: 116.5418 cm^3
• 极化性: 39.09223 Å^3
• 极化表面积: 80.45 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: 1
• Log P: -0.18
• LOG S: -2.02
• 极化表面积: 80.45 Å^2
• 可自由旋转的化学键: 6