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

• ChemBase编号: 713186
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NCCSC(C)C
• Canonical SMILES: CC(SCCNC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)C
• InChI: InChI=1S/C17H21N5OS/c1-12(2)24-8-7-18-17(23)15-9-13(20-21-15)10-22-11-19-14-5-3-4-6-16(14)22/h3-6,9,11-12H,7-8,10H2,1-2H3,(H,18,23)(H,20,21)
• InChIKey: DWIQXXWNTQAGML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.624931
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9649674
• LogD (pH = 7.4): 2.2203157
• Log P: 2.2502012
• 摩尔折射率: 98.0375 cm^3
• 极化性: 37.916546 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 1.19
• LOG S: -2.72
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7