N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 856041
• 分子式: C23H28N4O2S
• 平均质量: 424.55902
• 单一同位素质量: 424.19329716
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCC(Oc1cc(CN(Cc2cscc2)C)ccc1)C
• Canonical SMILES: CN(Cc1cscc1)Cc1cccc(c1)OC(CNC(=O)c1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C23H28N4O2S/c1-16(12-24-23(28)22-20-7-4-8-21(20)25-26-22)29-19-6-3-5-17(11-19)13-27(2)14-18-9-10-30-15-18/h3,5-6,9-11,15-16H,4,7-8,12-14H2,1-2H3,(H,24,28)(H,25,26)
• InChIKey: OPWYJCANLDKKDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[2-(3-{[methyl(3-thienylmethyl)amino]methyl}phenoxy)propyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.036596
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4414537
• LogD (pH = 7.4): 3.2141974
• Log P: 4.016312
• 摩尔折射率: 121.4933 cm^3
• 极化性: 45.705597 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 4.0
• LOG S: -5.36
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 9