[(3-{2-[4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(naphthalen-1-ylmethyl)amine

• ChemBase编号: 609805
• 分子式: C31H37N5O2
• 平均质量: 511.65778
• 单一同位素质量: 511.29472545
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCN(CC1)CCOc1cc(CN(Cc2c3c(ccc2)cccc3)C)ccc1
• Canonical SMILES: CN(Cc1cccc2c1cccc2)Cc1cccc(c1)OCCN1CCN(CC1)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C31H37N5O2/c1-24-20-30(34(3)32-24)31(37)36-16-14-35(15-17-36)18-19-38-28-12-6-8-25(21-28)22-33(2)23-27-11-7-10-26-9-4-5-13-29(26)27/h4-13,20-21H,14-19,22-23H2,1-3H3
• InChIKey: VVOGALOMVOGFIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-{2-[4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(naphthalen-1-ylmethyl)amine
• IUPAC传统名: [(3-{2-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(naphthalen-1-ylmethyl)amine
• 别名: 1-[3-(2-{4-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-1-piperazinyl}ethoxy)phenyl]-N-methyl-N-(1-naphthylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.30918863
• LogD (pH = 7.4): 2.2825148
• Log P: 3.8969855
• 摩尔折射率: 164.51 cm^3
• 极化性: 59.798767 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.58
• LOG S: -4.44
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 9