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

• ChemBase编号: 414742
• 分子式: C18H23ClN4OS
• 平均质量: 378.91942
• 单一同位素质量: 378.12811006
• SMILES: c1(nn(cc1Cl)C)CN1C(c2sc(C(=O)NC3CCC3)cc2)CCC1
• Canonical SMILES: Cn1cc(c(n1)CN1CCCC1c1ccc(s1)C(=O)NC1CCC1)Cl
• InChI: InChI=1S/C18H23ClN4OS/c1-22-10-13(19)14(21-22)11-23-9-3-6-15(23)16-7-8-17(25-16)18(24)20-12-4-2-5-12/h7-8,10,12,15H,2-6,9,11H2,1H3,(H,20,24)
• InChIKey: PVUXQTUQOZTJMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.064559
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.678514
• LogD (pH = 7.4): 3.2332482
• Log P: 3.2478273
• 摩尔折射率: 112.0718 cm^3
• 极化性: 38.575928 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.88
• LOG S: -4.42
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5