5-(1-cyclopentylpyrrolidin-2-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}thiophene-2-carboxamide

• ChemBase编号: 560542
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: c1(sc(C(=O)NCc2n[nH]c(c2)COC)cc1)C1N(C2CCCC2)CCC1
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1ccc(s1)C1CCCN1C1CCCC1
• InChI: InChI=1S/C20H28N4O2S/c1-26-13-15-11-14(22-23-15)12-21-20(25)19-9-8-18(27-19)17-7-4-10-24(17)16-5-2-3-6-16/h8-9,11,16-17H,2-7,10,12-13H2,1H3,(H,21,25)(H,22,23)
• InChIKey: IRAYLDOPWRCVEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.775192
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.45864835
• LogD (pH = 7.4): 1.1171384
• Log P: 2.760453
• 摩尔折射率: 108.0966 cm^3
• 极化性: 41.102276 Å^3
• 极化表面积: 70.25 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: 2.38
• LOG S: -4.07
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7