1,3-dimethyl-N-[2-(4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxy)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 406166
• 分子式: C27H30N4O2
• 平均质量: 442.5527
• 单一同位素质量: 442.23687622
• SMILES: c1(n(nc(c1)C)C)C(=O)NCCOc1ccc(CN(Cc2c3c(ccc2)cccc3)C)cc1
• Canonical SMILES: CN(Cc1cccc2c1cccc2)Cc1ccc(cc1)OCCNC(=O)c1cc(nn1C)C
• InChI: InChI=1S/C27H30N4O2/c1-20-17-26(31(3)29-20)27(32)28-15-16-33-24-13-11-21(12-14-24)18-30(2)19-23-9-6-8-22-7-4-5-10-25(22)23/h4-14,17H,15-16,18-19H2,1-3H3,(H,28,32)
• InChIKey: OQTLMCDATSOPMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-[2-(4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxy)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2,5-dimethyl-N-[2-(4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxy)ethyl]pyrazole-3-carboxamide
• 别名: 1,3-dimethyl-N-[2-(4-{[methyl(1-naphthylmethyl)amino]methyl}phenoxy)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.427428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.59775835
• LogD (pH = 7.4): 2.1640189
• Log P: 3.8261898
• 摩尔折射率: 143.5632 cm^3
• 极化性: 51.631123 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.13
• LOG S: -5.97
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 9