5-{1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-2-yl}-N-[2-(pyridin-2-yl)ethyl]thiophene-2-carboxamide

• ChemBase编号: 520052
• 分子式: C21H25N5OS
• 平均质量: 395.5211
• 单一同位素质量: 395.17798145
• SMILES: s1c(C2N(Cc3[nH]nc(c3)C)CCC2)ccc1C(=O)NCCc1ncccc1
• Canonical SMILES: Cc1n[nH]c(c1)CN1CCCC1c1ccc(s1)C(=O)NCCc1ccccn1
• InChI: InChI=1S/C21H25N5OS/c1-15-13-17(25-24-15)14-26-12-4-6-18(26)19-7-8-20(28-19)21(27)23-11-9-16-5-2-3-10-22-16/h2-3,5,7-8,10,13,18H,4,6,9,11-12,14H2,1H3,(H,23,27)(H,24,25)
• InChIKey: BVXDBEGJADCUAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-2-yl}-N-[2-(pyridin-2-yl)ethyl]thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[(5-methyl-2H-pyrazol-3-yl)methyl]pyrrolidin-2-yl}-N-[2-(pyridin-2-yl)ethyl]thiophene-2-carboxamide
• 别名: 5-{1-[(3-methyl-1H-pyrazol-5-yl)methyl]-2-pyrrolidinyl}-N-[2-(2-pyridinyl)ethyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.86289
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8516752
• LogD (pH = 7.4): 2.259085
• Log P: 2.405158
• 摩尔折射率: 111.8629 cm^3
• 极化性: 42.376514 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.12
• LOG S: -2.6
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7