3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}propanamide

• ChemBase编号: 631243
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(c(c[nH]n1)CNC(=O)CCc1n[nH]c2c1CCCC2)c1sccc1
• Canonical SMILES: O=C(NCc1c[nH]nc1c1cccs1)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C18H21N5OS/c24-17(8-7-15-13-4-1-2-5-14(13)21-22-15)19-10-12-11-20-23-18(12)16-6-3-9-25-16/h3,6,9,11H,1-2,4-5,7-8,10H2,(H,19,24)(H,20,23)(H,21,22)
• InChIKey: LFFFJMHWNINFMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}propanamide
• IUPAC传统名: 3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}propanamide
• 别名: 3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-N-{[3-(2-thienyl)-1H-pyrazol-4-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.869123
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7054067
• LogD (pH = 7.4): 2.705622
• Log P: 2.7056248
• 摩尔折射率: 99.4169 cm^3
• 极化性: 38.205654 Å^3
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.48
• LOG S: -3.91
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 6