dimethyl[1-(4-{1-[(5-methyl-1H-pyrazol-3-yl)methyl]-1H-1,2,3-triazol-4-yl}phenyl)ethyl]amine

• ChemBase编号: 503461
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: n1nc(cn1Cc1n[nH]c(c1)C)c1ccc(C(N(C)C)C)cc1
• Canonical SMILES: CN(C(c1ccc(cc1)c1nnn(c1)Cc1n[nH]c(c1)C)C)C
• InChI: InChI=1S/C17H22N6/c1-12-9-16(19-18-12)10-23-11-17(20-21-23)15-7-5-14(6-8-15)13(2)22(3)4/h5-9,11,13H,10H2,1-4H3,(H,18,19)
• InChIKey: VIICPRABFGOXQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[1-(4-{1-[(5-methyl-1H-pyrazol-3-yl)methyl]-1H-1,2,3-triazol-4-yl}phenyl)ethyl]amine
• IUPAC传统名: dimethyl[1-(4-{1-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,2,3-triazol-4-yl}phenyl)ethyl]amine
• 别名: N,N-dimethyl-1-(4-{1-[(5-methyl-1H-pyrazol-3-yl)methyl]-1H-1,2,3-triazol-4-yl}phenyl)ethanamine

理论计算性质

JChem

• Acid pKa: 14.9982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4665656
• LogD (pH = 7.4): 1.1402056
• Log P: 2.7209678
• 摩尔折射率: 103.9716 cm^3
• 极化性: 36.04314 Å^3
• 极化表面积: 62.63 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: 1.81
• LOG S: -2.0
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5