N-(dimethyl-1H-1,2,4-triazol-5-yl)-5-[1-(oxan-4-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 576528
• 分子式: C19H27N5O2S
• 平均质量: 389.51498
• 单一同位素质量: 389.18854613
• SMILES: c1(nc(nn1C)C)NC(=O)c1sc(C2N(CC3CCOCC3)CCC2)cc1
• Canonical SMILES: Cc1nn(c(n1)NC(=O)c1ccc(s1)C1CCCN1CC1CCOCC1)C
• InChI: InChI=1S/C19H27N5O2S/c1-13-20-19(23(2)22-13)21-18(25)17-6-5-16(27-17)15-4-3-9-24(15)12-14-7-10-26-11-8-14/h5-6,14-15H,3-4,7-12H2,1-2H3,(H,20,21,22,25)
• InChIKey: WIFURDLVBJYVSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1H-1,2,4-triazol-5-yl)-5-[1-(oxan-4-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-(dimethyl-1,2,4-triazol-3-yl)-5-[1-(oxan-4-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: N-(1,3-dimethyl-1H-1,2,4-triazol-5-yl)-5-[1-(tetrahydro-2H-pyran-4-ylmethyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 9.991876
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.59005207
• LogD (pH = 7.4): 1.0246074
• Log P: 2.303742
• 摩尔折射率: 119.4881 cm^3
• 极化性: 40.280323 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 2.01
• LOG S: -3.75
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5