5-{1-[(dimethyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl}-N-(1-methyl-1H-1,2,4-triazol-3-yl)thiophene-2-carboxamide

• ChemBase编号: 345323
• 分子式: C18H22N6OS2
• 平均质量: 402.53688
• 单一同位素质量: 402.12965135
• SMILES: c1(ncn(n1)C)NC(=O)c1sc(C2N(Cc3sc(nc3C)C)CCC2)cc1
• Canonical SMILES: Cn1cnc(n1)NC(=O)c1ccc(s1)C1CCCN1Cc1sc(nc1C)C
• InChI: InChI=1S/C18H22N6OS2/c1-11-16(26-12(2)20-11)9-24-8-4-5-13(24)14-6-7-15(27-14)17(25)21-18-19-10-23(3)22-18/h6-7,10,13H,4-5,8-9H2,1-3H3,(H,21,22,25)
• InChIKey: VYBSEOQPLUQHOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(dimethyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl}-N-(1-methyl-1H-1,2,4-triazol-3-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[(dimethyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl}-N-(1-methyl-1,2,4-triazol-3-yl)thiophene-2-carboxamide
• 别名: 5-{1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-pyrrolidinyl}-N-(1-methyl-1H-1,2,4-triazol-3-yl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 9.116507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35193858
• LogD (pH = 7.4): 2.0858645
• Log P: 2.4158506
• 摩尔折射率: 120.6802 cm^3
• 极化性: 40.262215 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -4.12
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5