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

• ChemBase编号: 626807
• 分子式: C18H24N8
• 平均质量: 352.43676
• 单一同位素质量: 352.21239281
• SMILES: c1(n(c(nn1)C1CCN(Cc2ncc[nH]2)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: c1cnn(c1)Cc1nnc(n1C1CC1)C1CCN(CC1)Cc1[nH]ccn1
• InChI: InChI=1S/C18H24N8/c1-6-21-25(9-1)13-17-22-23-18(26(17)15-2-3-15)14-4-10-24(11-5-14)12-16-19-7-8-20-16/h1,6-9,14-15H,2-5,10-13H2,(H,19,20)
• InChIKey: QLMXJTCKXNNFRW-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-(1H-imidazol-2-ylmethyl)piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1H-imidazol-2-ylmethyl)piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1H-imidazol-2-ylmethyl)piperidine

理论计算性质

JChem

• Acid pKa: 12.618489
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2238299
• LogD (pH = 7.4): -0.0332389
• Log P: 0.09792446
• 摩尔折射率: 111.2413 cm^3
• 极化性: 37.33163 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: -0.14
• LOG S: -1.95
• 极化表面积: 80.45 Å^2
• 可自由旋转的化学键: 6