3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 439559
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)Nc2cc3sc(nc3cc2)C)CC1
• Canonical SMILES: Cc1sc2c(n1)ccc(c2)NC(=O)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C18H21N5OS/c1-11-8-12(2)23(21-11)15-6-7-22(10-15)18(24)20-14-4-5-16-17(9-14)25-13(3)19-16/h4-5,8-9,15H,6-7,10H2,1-3H3,(H,20,24)
• InChIKey: VGFMPZSOCKYQSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidine-1-carboxamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.990603
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0927644
• LogD (pH = 7.4): 2.0967162
• Log P: 2.0967677
• 摩尔折射率: 110.2027 cm^3
• 极化性: 38.115948 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.56
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 2