({4-cyclopropyl-5-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 865652
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: n1(c(nnc1C1CCN(C(=O)c2sc(cc2)C)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)C(=O)c1ccc(s1)C)C
• InChI: InChI=1S/C19H27N5OS/c1-13-4-7-16(26-13)19(25)23-10-8-14(9-11-23)18-21-20-17(12-22(2)3)24(18)15-5-6-15/h4,7,14-15H,5-6,8-12H2,1-3H3
• InChIKey: FCYUQRCUASUWHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-cyclopropyl-5-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({4-cyclopropyl-5-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: 1-(4-cyclopropyl-5-{1-[(5-methyl-2-thienyl)carbonyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8180372
• LogD (pH = 7.4): 1.7974242
• Log P: 1.8476294
• 摩尔折射率: 106.2615 cm^3
• 极化性: 39.38273 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 1.09
• LOG S: -2.85
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5