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

• ChemBase编号: 831803
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: s1c(C(=O)NCCc2c3c(n[nH]2)CCCC3)ccc1C1NCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C18H24N4OS/c23-18(17-8-7-16(24-17)15-6-3-10-19-15)20-11-9-14-12-4-1-2-5-13(12)21-22-14/h7-8,15,19H,1-6,9-11H2,(H,20,23)(H,21,22)
• InChIKey: BHNVULIJRGRRLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.945828
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.7135262
• LogD (pH = 7.4): 0.42560834
• Log P: 2.4515846
• 摩尔折射率: 97.2676 cm^3
• 极化性: 36.566803 Å^3
• 极化表面积: 69.81 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: 3
• Log P: 2.26
• LOG S: -3.64
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5