N-(1H-1,2,3-benzotriazol-5-yl)-5-[1-(2-methylpropyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 857814
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: s1c(C2N(CC(C)C)CCC2)ccc1C(=O)Nc1cc2nn[nH]c2cc1
• Canonical SMILES: CC(CN1CCCC1c1ccc(s1)C(=O)Nc1ccc2c(c1)nn[nH]2)C
• InChI: InChI=1S/C19H23N5OS/c1-12(2)11-24-9-3-4-16(24)17-7-8-18(26-17)19(25)20-13-5-6-14-15(10-13)22-23-21-14/h5-8,10,12,16H,3-4,9,11H2,1-2H3,(H,20,25)(H,21,22,23)
• InChIKey: HCCTXTGSQZYRNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,2,3-benzotriazol-5-yl)-5-[1-(2-methylpropyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-(1H-1,2,3-benzotriazol-5-yl)-5-[1-(2-methylpropyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: N-1H-1,2,3-benzotriazol-5-yl-5-(1-isobutyl-2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 8.421434
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9729877
• LogD (pH = 7.4): 2.607027
• Log P: 3.3555639
• 摩尔折射率: 105.7637 cm^3
• 极化性: 40.57373 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 3.94
• LOG S: -5.25
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5