2-({1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-1H-1,3-benzodiazole

• ChemBase编号: 618299
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: n1c([nH]c2c1cccc2)CC1CN(Cc2cn(nc2)CC)CCC1
• Canonical SMILES: CCn1ncc(c1)CN1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H25N5/c1-2-24-14-16(11-20-24)13-23-9-5-6-15(12-23)10-19-21-17-7-3-4-8-18(17)22-19/h3-4,7-8,11,14-15H,2,5-6,9-10,12-13H2,1H3,(H,21,22)
• InChIKey: GUAVWIPSCYROOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-({1-[(1-ethylpyrazol-4-yl)methyl]piperidin-3-yl}methyl)-1H-1,3-benzodiazole
• 别名: 2-({1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.517519
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.90149784
• LogD (pH = 7.4): 1.2523586
• Log P: 2.6448908
• 摩尔折射率: 107.8982 cm^3
• 极化性: 38.28827 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: 2.29
• LOG S: -2.51
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5