5-{1-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]pyrrolidin-2-yl}-N,N-dimethylthiophene-2-carboxamide

• ChemBase编号: 352454
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1C(c2sc(C(=O)N(C)C)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N(C)C)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C19H21N5O2S/c1-22(2)19(26)17-10-9-16(27-17)15-8-5-11-23(15)18(25)12-24-20-13-6-3-4-7-14(13)21-24/h3-4,6-7,9-10,15H,5,8,11-12H2,1-2H3
• InChIKey: HASSTRZVNGQJFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]pyrrolidin-2-yl}-N,N-dimethylthiophene-2-carboxamide
• IUPAC传统名: 5-{1-[2-(1,2,3-benzotriazol-2-yl)acetyl]pyrrolidin-2-yl}-N,N-dimethylthiophene-2-carboxamide
• 别名: 5-[1-(2H-1,2,3-benzotriazol-2-ylacetyl)-2-pyrrolidinyl]-N,N-dimethyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1383264
• LogD (pH = 7.4): 2.138327
• Log P: 2.138327
• 摩尔折射率: 114.666 cm^3
• 极化性: 40.085453 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: 1.23
• LOG S: -3.04
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4