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

• ChemBase编号: 383203
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: s1c(C2N(Cc3cc(Cn4nccc4)ccc3)CCC2)ccc1C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C21H24N4OS/c1-22-21(26)20-9-8-19(27-20)18-7-3-11-24(18)14-16-5-2-6-17(13-16)15-25-12-4-10-23-25/h2,4-6,8-10,12-13,18H,3,7,11,14-15H2,1H3,(H,22,26)
• InChIKey: WOXKQDUXDPPKGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.845418
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8448092
• LogD (pH = 7.4): 2.6151428
• Log P: 3.3766506
• 摩尔折射率: 120.5896 cm^3
• 极化性: 41.42553 Å^3
• 极化表面积: 50.16 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: 2.81
• LOG S: -4.37
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6