2-(4-{[(1H-1,3-benzodiazol-2-ylmethyl)(methyl)amino]methyl}-3-methyl-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 374737
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(c(nn(c1)CCO)C)CN(Cc1nc2c([nH]1)cccc2)C
• Canonical SMILES: OCCn1nc(c(c1)CN(Cc1nc2c([nH]1)cccc2)C)C
• InChI: InChI=1S/C16H21N5O/c1-12-13(10-21(19-12)7-8-22)9-20(2)11-16-17-14-5-3-4-6-15(14)18-16/h3-6,10,22H,7-9,11H2,1-2H3,(H,17,18)
• InChIKey: OQRYPDAEYCXZCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(1H-1,3-benzodiazol-2-ylmethyl)(methyl)amino]methyl}-3-methyl-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[(1H-1,3-benzodiazol-2-ylmethyl)(methyl)amino]methyl}-3-methylpyrazol-1-yl)ethanol
• 别名: 2-(4-{[(1H-benzimidazol-2-ylmethyl)(methyl)amino]methyl}-3-methyl-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 11.480366
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1650803
• LogD (pH = 7.4): 0.8166255
• Log P: 0.86766857
• 摩尔折射率: 97.238 cm^3
• 极化性: 34.080284 Å^3
• 极化表面积: 69.97 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: 4
• 质子供体: 2
• Log P: 1.3
• LOG S: -1.49
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 6