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

• ChemBase编号: 399328
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: n1c(cc([nH]1)CN1CCC(Cn2nccc2)CC1)C1CC1
• Canonical SMILES: c1cnn(c1)CC1CCN(CC1)Cc1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C16H23N5/c1-6-17-21(7-1)11-13-4-8-20(9-5-13)12-15-10-16(19-18-15)14-2-3-14/h1,6-7,10,13-14H,2-5,8-9,11-12H2,(H,18,19)
• InChIKey: HGRJBGNIQIRFAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.449994
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4801269
• LogD (pH = 7.4): 1.2386703
• Log P: 1.7483374
• 摩尔折射率: 95.3987 cm^3
• 极化性: 31.858114 Å^3
• 极化表面积: 49.74 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: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.94
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5