{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[(1-propyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 757107
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1(ncc(c1)CN(Cc1n(ccn1)CCC)C)c1cc(OC)ccc1
• Canonical SMILES: CCCn1ccnc1CN(Cc1cnn(c1)c1cccc(c1)OC)C
• InChI: InChI=1S/C19H25N5O/c1-4-9-23-10-8-20-19(23)15-22(2)13-16-12-21-24(14-16)17-6-5-7-18(11-17)25-3/h5-8,10-12,14H,4,9,13,15H2,1-3H3
• InChIKey: YIKGHOYDIQOGQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[(1-propyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: {[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}(methyl)[(1-propylimidazol-2-yl)methyl]amine
• 别名: 1-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(1-propyl-1H-imidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7971039
• LogD (pH = 7.4): 2.59153
• Log P: 2.6249657
• 摩尔折射率: 100.4893 cm^3
• 极化性: 38.829613 Å^3
• 极化表面积: 48.11 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: 0
• Log P: 2.52
• LOG S: -2.82
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 8