2-{2-methyl-3-[({[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}amino)methyl]-1H-indol-1-yl}acetamide

• ChemBase编号: 848504
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: n1(c(c(c2c1cccc2)CNCc1c(c2sccc2)[nH]nc1)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNCc1cn[nH]c1c1cccs1
• InChI: InChI=1S/C20H21N5OS/c1-13-16(15-5-2-3-6-17(15)25(13)12-19(21)26)11-22-9-14-10-23-24-20(14)18-7-4-8-27-18/h2-8,10,22H,9,11-12H2,1H3,(H2,21,26)(H,23,24)
• InChIKey: VOEAINMKNYNCCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-methyl-3-[({[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}amino)methyl]-1H-indol-1-yl}acetamide
• IUPAC传统名: 2-{2-methyl-3-[({[3-(thiophen-2-yl)-2H-pyrazol-4-yl]methyl}amino)methyl]indol-1-yl}acetamide
• 别名: 2-{2-methyl-3-[({[5-(2-thienyl)-1H-pyrazol-4-yl]methyl}amino)methyl]-1H-indol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 9.676339
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.95966196
• LogD (pH = 7.4): 0.47745147
• Log P: 1.6882161
• 摩尔折射率: 108.5493 cm^3
• 极化性: 43.41428 Å^3
• 极化表面积: 88.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.03
• LOG S: -3.7
• 极化表面积: 88.73 Å^2
• 可自由旋转的化学键: 7