1-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(thiophen-2-yl)propan-1-one

• ChemBase编号: 761148
• 分子式: C18H23N7OS
• 平均质量: 385.48652
• 单一同位素质量: 385.16847939
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CCc2sccc2)CC1)C)Cn1ncnc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1cncn1)CCc1cccs1
• InChI: InChI=1S/C18H23N7OS/c1-23-16(11-25-13-19-12-20-25)21-22-18(23)14-6-8-24(9-7-14)17(26)5-4-15-3-2-10-27-15/h2-3,10,12-14H,4-9,11H2,1H3
• InChIKey: CJQVTEYBFFMTCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(thiophen-2-yl)propan-1-one
• IUPAC传统名: 1-{4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(thiophen-2-yl)propan-1-one
• 别名: 4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[3-(2-thienyl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6849809
• LogD (pH = 7.4): 0.68535024
• Log P: 0.68535495
• 摩尔折射率: 116.9478 cm^3
• 极化性: 38.827393 Å^3
• 极化表面积: 81.73 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: 0.61
• LOG S: -2.53
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 6