5-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl}-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 405189
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: s1c(C2N(Cc3cn(nc3)C)CCC2)ccc1C(=O)NCc1ncccc1
• Canonical SMILES: Cn1ncc(c1)CN1CCCC1c1ccc(s1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C20H23N5OS/c1-24-13-15(11-23-24)14-25-10-4-6-17(25)18-7-8-19(27-18)20(26)22-12-16-5-2-3-9-21-16/h2-3,5,7-9,11,13,17H,4,6,10,12,14H2,1H3,(H,22,26)
• InChIKey: AMCGBLAJOMADOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl}-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl}-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
• 别名: 5-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-pyrrolidinyl}-N-(2-pyridinylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.796346
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28284
• LogD (pH = 7.4): 1.9153485
• Log P: 2.2404501
• 摩尔折射率: 117.9105 cm^3
• 极化性: 40.53491 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -1.97
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6