[1-(1-methyl-1H-pyrazol-5-yl)propyl]({2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl}methyl)amine

• ChemBase编号: 699220
• 分子式: C22H35N5O
• 平均质量: 385.5462
• 单一同位素质量: 385.28416077
• SMILES: c1(n(ncc1)C)C(NCc1c(OCCCN2CCN(CC2)C)cccc1)CC
• Canonical SMILES: CCC(c1ccnn1C)NCc1ccccc1OCCCN1CCN(CC1)C
• InChI: InChI=1S/C22H35N5O/c1-4-20(21-10-11-24-26(21)3)23-18-19-8-5-6-9-22(19)28-17-7-12-27-15-13-25(2)14-16-27/h5-6,8-11,20,23H,4,7,12-18H2,1-3H3
• InChIKey: VUBAJLFBQJROGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-methyl-1H-pyrazol-5-yl)propyl]({2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl}methyl)amine
• IUPAC传统名: ({2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl}methyl)[1-(2-methylpyrazol-3-yl)propyl]amine
• 别名: N-{2-[3-(4-methylpiperazin-1-yl)propoxy]benzyl}-1-(1-methyl-1H-pyrazol-5-yl)propan-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8430464
• LogD (pH = 7.4): 0.615197
• Log P: 2.311079
• 摩尔折射率: 127.0401 cm^3
• 极化性: 45.12763 Å^3
• 极化表面积: 45.56 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -1.89
• 极化表面积: 45.56 Å^2
• 可自由旋转的化学键: 10