5-[1-(furan-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 854093
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: c1(n(cnn1)C)CN(C(=O)c1sc(C2N(Cc3occc3)CCC2)cc1)C
• Canonical SMILES: O=C(N(Cc1nncn1C)C)c1ccc(s1)C1CCCN1Cc1ccco1
• InChI: InChI=1S/C19H23N5O2S/c1-22(12-18-21-20-13-23(18)2)19(25)17-8-7-16(27-17)15-6-3-9-24(15)11-14-5-4-10-26-14/h4-5,7-8,10,13,15H,3,6,9,11-12H2,1-2H3
• InChIKey: BVPRIBQXSGWVFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.64048326
• LogD (pH = 7.4): 1.0355378
• Log P: 1.450634
• 摩尔折射率: 106.3685 cm^3
• 极化性: 39.308483 Å^3
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.6
• LOG S: -2.52
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 6