{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 605830
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1(c(c(cn1)C(NCc1c(n(nc1)CCC)C)C)C)c1ccc(cc1)OC
• Canonical SMILES: CCCn1ncc(c1C)CNC(c1cnn(c1C)c1ccc(cc1)OC)C
• InChI: InChI=1S/C21H29N5O/c1-6-11-25-16(3)18(13-23-25)12-22-15(2)21-14-24-26(17(21)4)19-7-9-20(27-5)10-8-19/h7-10,13-15,22H,6,11-12H2,1-5H3
• InChIKey: QRPPGRZDTMOOHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}[(5-methyl-1-propylpyrazol-4-yl)methyl]amine
• 别名: 1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]-N-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.73259413
• LogD (pH = 7.4): 2.4632866
• Log P: 3.3071032
• 摩尔折射率: 121.6377 cm^3
• 极化性: 42.34631 Å^3
• 极化表面积: 56.9 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: 6
• 质子供体: 1
• Log P: 2.89
• LOG S: -5.21
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 5