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

• ChemBase编号: 554015
• 分子式: C19H24N6OS
• 平均质量: 384.49846
• 单一同位素质量: 384.17323042
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(Cc2cc(sc2)C(=O)C)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1csc(c1)C(=O)C)Cn1cncc1
• InChI: InChI=1S/C19H24N6OS/c1-14(26)17-8-15(12-27-17)9-24-6-3-4-16(10-24)19-22-21-18(23(19)2)11-25-7-5-20-13-25/h5,7-8,12-13,16H,3-4,6,9-11H2,1-2H3
• InChIKey: HESBWIDBFGOUGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.91376
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5083501
• LogD (pH = 7.4): 0.58129996
• Log P: 0.98144585
• 摩尔折射率: 107.8351 cm^3
• 极化性: 39.98304 Å^3
• 极化表面积: 68.84 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: 0.52
• LOG S: -1.44
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6