2-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)-1H-1,3-benzodiazole

• ChemBase编号: 453722
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: c1(nc2c([nH]1)cccc2)CN1C(CCn2nccc2)CCCC1
• Canonical SMILES: c1cnn(c1)CCC1CCCCN1Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H23N5/c1-2-8-17-16(7-1)20-18(21-17)14-22-11-4-3-6-15(22)9-13-23-12-5-10-19-23/h1-2,5,7-8,10,12,15H,3-4,6,9,11,13-14H2,(H,20,21)
• InChIKey: QLZCUWDHWLWGSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-({2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)-1H-1,3-benzodiazole
• 别名: 2-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}methyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.4802885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.10436838
• LogD (pH = 7.4): 1.8513467
• Log P: 2.473741
• 摩尔折射率: 102.5082 cm^3
• 极化性: 36.527084 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: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -2.93
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5