1-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(propylsulfanyl)ethan-1-one

• ChemBase编号: 322994
• 分子式: C18H31N5OS
• 平均质量: 365.53664
• 单一同位素质量: 365.22493164
• SMILES: n1(c(nnc1C1CCN(C(=O)CSCCC)CC1)CN(C)C)C1CC1
• Canonical SMILES: CCCSCC(=O)N1CCC(CC1)c1nnc(n1C1CC1)CN(C)C
• InChI: InChI=1S/C18H31N5OS/c1-4-11-25-13-17(24)22-9-7-14(8-10-22)18-20-19-16(12-21(2)3)23(18)15-5-6-15/h14-15H,4-13H2,1-3H3
• InChIKey: XIQAAVVOHRSRQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(propylsulfanyl)ethan-1-one
• IUPAC传统名: 1-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(propylsulfanyl)ethanone
• 别名: 1-(4-cyclopropyl-5-{1-[(propylthio)acetyl]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): -0.20575237
• LogD (pH = 7.4): 0.77363455
• Log P: 0.82383984
• 摩尔折射率: 105.4468 cm^3
• 极化性: 39.990353 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.98
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8