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

• ChemBase编号: 594679
• 分子式: C22H28N4O2S
• 平均质量: 412.54832
• 单一同位素质量: 412.19329716
• SMILES: c1(n(nc(c1)C)C)C(=O)NCC(Oc1cc(CN(Cc2cscc2)C)ccc1)C
• Canonical SMILES: CN(Cc1cscc1)Cc1cccc(c1)OC(CNC(=O)c1cc(nn1C)C)C
• InChI: InChI=1S/C22H28N4O2S/c1-16-10-21(26(4)24-16)22(27)23-12-17(2)28-20-7-5-6-18(11-20)13-25(3)14-19-8-9-29-15-19/h5-11,15,17H,12-14H2,1-4H3,(H,23,27)
• InChIKey: KTLAPJWRTHQCGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.423577
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.458751
• LogD (pH = 7.4): 2.2316139
• Log P: 3.03373
• 摩尔折射率: 128.6376 cm^3
• 极化性: 44.58549 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: 3.14
• LOG S: -5.06
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 9