5-{1-[2-(1H-indazol-1-yl)acetyl]pyrrolidin-2-yl}-N,N-dimethylthiophene-2-carboxamide

• ChemBase编号: 789805
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: n1(ncc2c1cccc2)CC(=O)N1C(c2sc(C(=O)N(C)C)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N(C)C)Cn1ncc2c1cccc2
• InChI: InChI=1S/C20H22N4O2S/c1-22(2)20(26)18-10-9-17(27-18)16-8-5-11-23(16)19(25)13-24-15-7-4-3-6-14(15)12-21-24/h3-4,6-7,9-10,12,16H,5,8,11,13H2,1-2H3
• InChIKey: XCKQNRGZYLZPAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(1H-indazol-1-yl)acetyl]pyrrolidin-2-yl}-N,N-dimethylthiophene-2-carboxamide
• IUPAC传统名: 5-{1-[2-(indazol-1-yl)acetyl]pyrrolidin-2-yl}-N,N-dimethylthiophene-2-carboxamide
• 别名: 5-[1-(1H-indazol-1-ylacetyl)-2-pyrrolidinyl]-N,N-dimethyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0717163
• LogD (pH = 7.4): 2.0717273
• Log P: 2.0717275
• 摩尔折射率: 116.3589 cm^3
• 极化性: 40.944847 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 1.33
• LOG S: -3.13
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4