N-(2,3-dihydro-1H-inden-2-yl)-5-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 837028
• 分子式: C22H24N4OS
• 平均质量: 392.51716
• 单一同位素质量: 392.16708241
• SMILES: s1c(C2N(Cc3ncc[nH]3)CCC2)ccc1C(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1Cc1ncc[nH]1)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H24N4OS/c27-22(25-17-12-15-4-1-2-5-16(15)13-17)20-8-7-19(28-20)18-6-3-11-26(18)14-21-23-9-10-24-21/h1-2,4-5,7-10,17-18H,3,6,11-14H2,(H,23,24)(H,25,27)
• InChIKey: KYIMUVOQMGQBHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-5-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-5-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-5-[1-(1H-imidazol-2-ylmethyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 12.602379
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2837765
• LogD (pH = 7.4): 3.2382061
• Log P: 3.2918038
• 摩尔折射率: 111.7028 cm^3
• 极化性: 42.626144 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.74
• LOG S: -4.4
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5