5-{1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-2-yl}-N-(1-methyl-1H-pyrazol-4-yl)thiophene-2-carboxamide

• ChemBase编号: 364088
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: s1c(C2N(Cc3nc([nH]c3)C)CCC2)ccc1C(=O)Nc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)NC(=O)c1ccc(s1)C1CCCN1Cc1c[nH]c(n1)C
• InChI: InChI=1S/C18H22N6OS/c1-12-19-8-13(21-12)11-24-7-3-4-15(24)16-5-6-17(26-16)18(25)22-14-9-20-23(2)10-14/h5-6,8-10,15H,3-4,7,11H2,1-2H3,(H,19,21)(H,22,25)
• InChIKey: PLFJFBISACTVSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.540672
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.026613032
• LogD (pH = 7.4): 1.5806682
• Log P: 1.7558125
• 摩尔折射率: 114.4087 cm^3
• 极化性: 38.37961 Å^3
• 极化表面积: 78.84 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: 4
• 质子供体: 2
• Log P: 1.44
• LOG S: -3.13
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5