({2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)(methyl)(1H-pyrazol-3-ylmethyl)amine

• ChemBase编号: 588723
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n1c(cc[nH]1)CN(Cc1c(OCCn2cncc2)cccc1)C
• Canonical SMILES: CN(Cc1ccccc1OCCn1cncc1)Cc1n[nH]cc1
• InChI: InChI=1S/C17H21N5O/c1-21(13-16-6-7-19-20-16)12-15-4-2-3-5-17(15)23-11-10-22-9-8-18-14-22/h2-9,14H,10-13H2,1H3,(H,19,20)
• InChIKey: GYLHVPBMVNBOKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)(methyl)(1H-pyrazol-3-ylmethyl)amine
• IUPAC传统名: ({2-[2-(imidazol-1-yl)ethoxy]phenyl}methyl)(methyl)(1H-pyrazol-3-ylmethyl)amine
• 别名: 1-{2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}-N-methyl-N-(1H-pyrazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.19096
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.27367312
• LogD (pH = 7.4): 1.6643047
• Log P: 1.7740272
• 摩尔折射率: 90.7822 cm^3
• 极化性: 34.462284 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -1.69
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 8