5-{1-[3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 421919
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: N1(C(c2sc(C(=O)N)cc2)CCC1)C(=O)CCc1c2c(n[nH]1)CCCC2
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N)CCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C19H24N4O2S/c20-19(25)17-9-8-16(26-17)15-6-3-11-23(15)18(24)10-7-14-12-4-1-2-5-13(12)21-22-14/h8-9,15H,1-7,10-11H2,(H2,20,25)(H,21,22)
• InChIKey: NSUDAJHAJCPRSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: 5-{1-[3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.489076
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1755333
• LogD (pH = 7.4): 2.176408
• Log P: 2.1764188
• 摩尔折射率: 101.9357 cm^3
• 极化性: 38.125626 Å^3
• 极化表面积: 92.08 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: 1.07
• LOG S: -2.83
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 5