5-(1H-indol-1-ylmethyl)-N-[2-(propan-2-ylsulfanyl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 534324
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)NCCSC(C)C
• Canonical SMILES: CC(SCCNC(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2)C
• InChI: InChI=1S/C18H22N4OS/c1-13(2)24-10-8-19-18(23)16-11-15(20-21-16)12-22-9-7-14-5-3-4-6-17(14)22/h3-7,9,11,13H,8,10,12H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: YJICDYJMTMZGPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-indol-1-ylmethyl)-N-[2-(propan-2-ylsulfanyl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(indol-1-ylmethyl)-N-[2-(isopropylsulfanyl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-indol-1-ylmethyl)-N-[2-(isopropylthio)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.695897
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0624318
• LogD (pH = 7.4): 3.0418067
• Log P: 3.062705
• 摩尔折射率: 100.2135 cm^3
• 极化性: 38.810684 Å^3
• 极化表面积: 62.71 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: 2
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.58
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 7