N-({1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)-4H-thieno[3,2-b]pyrrole-5-carboxamide

• ChemBase编号: 439209
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c1([nH]c2c(c1)scc2)C(=O)NCC1CN(Cc2n(ccn2)C)CC1
• Canonical SMILES: O=C(c1cc2c([nH]1)ccs2)NCC1CCN(C1)Cc1nccn1C
• InChI: InChI=1S/C17H21N5OS/c1-21-6-4-18-16(21)11-22-5-2-12(10-22)9-19-17(23)14-8-15-13(20-14)3-7-24-15/h3-4,6-8,12,20H,2,5,9-11H2,1H3,(H,19,23)
• InChIKey: MIAFCRVOQDAXNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)-4H-thieno[3,2-b]pyrrole-5-carboxamide
• IUPAC传统名: N-({1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)-4H-thieno[3,2-b]pyrrole-5-carboxamide
• 别名: N-({1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)-4H-thieno[3,2-b]pyrrole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.854342
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8120683
• LogD (pH = 7.4): 0.65758264
• Log P: 0.9401139
• 摩尔折射率: 95.2474 cm^3
• 极化性: 37.030743 Å^3
• 极化表面积: 65.95 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: 2.96
• LOG S: -4.23
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 5