N-ethyl-5-[1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 836885
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(C(=O)N2C(c3sc(C(=O)NCC)cc3)CCC2)[nH]nc2c1CCCC2
• Canonical SMILES: CCNC(=O)c1ccc(s1)C1CCCN1C(=O)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C19H24N4O2S/c1-2-20-18(24)16-10-9-15(26-16)14-8-5-11-23(14)19(25)17-12-6-3-4-7-13(12)21-22-17/h9-10,14H,2-8,11H2,1H3,(H,20,24)(H,21,22)
• InChIKey: USVGRJUFVXMBJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-ethyl-5-[1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: N-ethyl-5-[1-(4,5,6,7-tetrahydro-2H-indazol-3-ylcarbonyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.295353
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4879751
• LogD (pH = 7.4): 2.4880211
• Log P: 2.4880762
• 摩尔折射率: 102.7746 cm^3
• 极化性: 37.924915 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.32
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4