5-{1-[(3-hydroxyphenyl)methyl]pyrrolidin-2-yl}-N-(5-methyl-4H-1,2,4-triazol-3-yl)thiophene-2-carboxamide

• ChemBase编号: 365059
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: c1([nH]c(nn1)C)NC(=O)c1sc(C2N(Cc3cc(O)ccc3)CCC2)cc1
• Canonical SMILES: Oc1cccc(c1)CN1CCCC1c1ccc(s1)C(=O)Nc1nnc([nH]1)C
• InChI: InChI=1S/C19H21N5O2S/c1-12-20-19(23-22-12)21-18(26)17-8-7-16(27-17)15-6-3-9-24(15)11-13-4-2-5-14(25)10-13/h2,4-5,7-8,10,15,25H,3,6,9,11H2,1H3,(H2,20,21,22,23,26)
• InChIKey: VXIOCYVWWIYPCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(3-hydroxyphenyl)methyl]pyrrolidin-2-yl}-N-(5-methyl-4H-1,2,4-triazol-3-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[(3-hydroxyphenyl)methyl]pyrrolidin-2-yl}-N-(5-methyl-4H-1,2,4-triazol-3-yl)thiophene-2-carboxamide
• 别名: 5-[1-(3-hydroxybenzyl)-2-pyrrolidinyl]-N-(5-methyl-4H-1,2,4-triazol-3-yl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 9.108358
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.65816176
• LogD (pH = 7.4): 1.9266773
• Log P: 2.6667135
• 摩尔折射率: 107.6979 cm^3
• 极化性: 39.54103 Å^3
• 极化表面积: 94.14 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: 5
• 质子供体: 3
• Log P: 2.47
• LOG S: -3.53
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 5