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

• ChemBase编号: 859345
• 分子式: C19H28N4OS2
• 平均质量: 392.58182
• 单一同位素质量: 392.17045354
• SMILES: c1(sc(cc1)C1N(CCCSC)CCC1)C(=O)N(Cc1n[nH]c(c1)C)C
• Canonical SMILES: CSCCCN1CCCC1c1ccc(s1)C(=O)N(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C19H28N4OS2/c1-14-12-15(21-20-14)13-22(2)19(24)18-8-7-17(26-18)16-6-4-9-23(16)10-5-11-25-3/h7-8,12,16H,4-6,9-11,13H2,1-3H3,(H,20,21)
• InChIKey: LCZOBEUDCWOFHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.482861
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.052314926
• LogD (pH = 7.4): 1.7720096
• Log P: 3.041447
• 摩尔折射率: 112.1225 cm^3
• 极化性: 42.26944 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.22
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 8