5-(oxolan-2-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]thiophene-2-carboxamide

• ChemBase编号: 727649
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: s1c(C(=O)NCCc2c3c(n[nH]2)CCCC3)ccc1C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C18H23N3O2S/c22-18(17-8-7-16(24-17)15-6-3-11-23-15)19-10-9-14-12-4-1-2-5-13(12)20-21-14/h7-8,15H,1-6,9-11H2,(H,19,22)(H,20,21)
• InChIKey: JODIJEAOHVZAAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxolan-2-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]thiophene-2-carboxamide
• IUPAC传统名: 5-(oxolan-2-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]thiophene-2-carboxamide
• 别名: 5-(tetrahydrofuran-2-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.88053
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7681315
• LogD (pH = 7.4): 2.7690012
• Log P: 2.7690125
• 摩尔折射率: 95.5867 cm^3
• 极化性: 35.75259 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.78
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5