3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]propanamide

• ChemBase编号: 431034
• 分子式: C30H41N5O2
• 平均质量: 503.67884
• 单一同位素质量: 503.32602558
• SMILES: n1(nc(cc1C)C)CCC(=O)NCCCOc1cc(CN2CCN(c3c(c(ccc3)C)C)CC2)ccc1
• Canonical SMILES: O=C(CCn1nc(cc1C)C)NCCCOc1cccc(c1)CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C30H41N5O2/c1-23-8-5-11-29(26(23)4)34-17-15-33(16-18-34)22-27-9-6-10-28(21-27)37-19-7-13-31-30(36)12-14-35-25(3)20-24(2)32-35/h5-6,8-11,20-21H,7,12-19,22H2,1-4H3,(H,31,36)
• InChIKey: WUSKWLYBPJXWRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]propanamide
• IUPAC传统名: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-3-(3,5-dimethylpyrazol-1-yl)propanamide
• 别名: N-[3-(3-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}phenoxy)propyl]-3-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• 可自由旋转的化学键: 11
• 里宾斯基五规则: false
• Acid pKa: 15.459377
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0575168
• LogD (pH = 7.4): 3.775109
• Log P: 4.2742558
• 摩尔折射率: 162.7968 cm^3
• 极化性: 57.46126 Å^3
• 极化表面积: 62.63 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 11
• 质子受体: 5
• 质子供体: 1
• Log P: 4.66
• LOG S: -6.86
• 极化表面积: 62.63 Å^2