{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 567595
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: Cc1ccc(cc1C)c1n[nH]cc1CN(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C23H28N4O/c1-17-5-6-20(12-18(17)2)23-21(13-25-26-23)15-27(16-22-4-3-11-28-22)14-19-7-9-24-10-8-19/h5-10,12-13,22H,3-4,11,14-16H2,1-2H3,(H,25,26)
• InChIKey: IEVDVWVOUXIMSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• 别名: 1-[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]-N-(4-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.508117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7570634
• LogD (pH = 7.4): 3.5197556
• Log P: 4.204135
• 摩尔折射率: 113.8451 cm^3
• 极化性: 44.729225 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.73
• LOG S: -3.23
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7