5-(1-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 760776
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: s1c(C2N(Cc3cc(Cn4nccc4)ccc3)CCC2)ccc1C(=O)N
• Canonical SMILES: NC(=O)c1ccc(s1)C1CCCN1Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C20H22N4OS/c21-20(25)19-8-7-18(26-19)17-6-2-10-23(17)13-15-4-1-5-16(12-15)14-24-11-3-9-22-24/h1,3-5,7-9,11-12,17H,2,6,10,13-14H2,(H2,21,25)
• InChIKey: OJKKXOJKUKTNET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.492646
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.61604583
• LogD (pH = 7.4): 2.386742
• Log P: 3.1529746
• 摩尔折射率: 115.6929 cm^3
• 极化性: 39.584873 Å^3
• 极化表面积: 64.15 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: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.07
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 6