N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 342225
• 分子式: C18H17N5O2S
• 平均质量: 367.42488
• 单一同位素质量: 367.11029581
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCCSc1nc2c(o1)cccc2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCCSc1nc2c(o1)cccc2
• InChI: InChI=1S/C18H17N5O2S/c1-23-9-4-6-15(23)13-11-14(22-21-13)17(24)19-8-10-26-18-20-12-5-2-3-7-16(12)25-18/h2-7,9,11H,8,10H2,1H3,(H,19,24)(H,21,22)
• InChIKey: RNTRQAMMXSWEKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(1,3-benzoxazol-2-ylthio)ethyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.376905
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.729439
• LogD (pH = 7.4): 2.7250621
• Log P: 2.7295065
• 摩尔折射率: 101.0847 cm^3
• 极化性: 40.244717 Å^3
• 极化表面积: 88.74 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: 4
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.95
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 6