N-[2-(3-{[methyl(thiophen-2-ylmethyl)amino]methyl}phenoxy)propyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 392157
• 分子式: C24H30N4O2S
• 平均质量: 438.5856
• 单一同位素质量: 438.20894722
• SMILES: c1([nH]nc2c1CCCC2)C(=O)NCC(Oc1cc(CN(Cc2sccc2)C)ccc1)C
• Canonical SMILES: CN(Cc1cccs1)Cc1cccc(c1)OC(CNC(=O)c1[nH]nc2c1CCCC2)C
• InChI: InChI=1S/C24H30N4O2S/c1-17(14-25-24(29)23-21-10-3-4-11-22(21)26-27-23)30-19-8-5-7-18(13-19)15-28(2)16-20-9-6-12-31-20/h5-9,12-13,17H,3-4,10-11,14-16H2,1-2H3,(H,25,29)(H,26,27)
• InChIKey: DDLJYZRTKBDLDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-{[methyl(thiophen-2-ylmethyl)amino]methyl}phenoxy)propyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N-[2-(3-{[methyl(thiophen-2-ylmethyl)amino]methyl}phenoxy)propyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• 别名: N-[2-(3-{[methyl(2-thienylmethyl)amino]methyl}phenoxy)propyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.435306
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4734985
• LogD (pH = 7.4): 3.2416759
• Log P: 4.2372932
• 摩尔折射率: 125.6726 cm^3
• 极化性: 47.544685 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: 4.9
• LOG S: -5.19
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 9