5-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl}-N-methylthiophene-2-carboxamide

• ChemBase编号: 700615
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1C(c2sc(C(=O)NC)cc2)CCC1
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C20H28N4OS/c1-21-20(25)18-10-9-17(26-18)16-8-5-11-24(16)13-15-12-22-23-19(15)14-6-3-2-4-7-14/h9-10,12,14,16H,2-8,11,13H2,1H3,(H,21,25)(H,22,23)
• InChIKey: HFKCYSRLBRFPQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl}-N-methylthiophene-2-carboxamide
• IUPAC传统名: 5-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl}-N-methylthiophene-2-carboxamide
• 别名: 5-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-2-pyrrolidinyl}-N-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.797984
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6334932
• LogD (pH = 7.4): 3.3260424
• Log P: 3.7733738
• 摩尔折射率: 106.5547 cm^3
• 极化性: 40.317852 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: 3.59
• LOG S: -4.99
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5