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

• ChemBase编号: 546877
• 分子式: C18H23N7OS
• 平均质量: 385.48652
• 单一同位素质量: 385.16847939
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)CCc2nc([nH]n2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1cscn1)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H23N7OS/c1-13-21-16(23-22-13)4-5-17(26)24-7-2-3-14(9-24)18-19-6-8-25(18)10-15-11-27-12-20-15/h6,8,11-12,14H,2-5,7,9-10H2,1H3,(H,21,22,23)
• InChIKey: GKSZMRGQGBGMSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.131798
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2508608
• LogD (pH = 7.4): 0.8888494
• Log P: 0.9229824
• 摩尔折射率: 103.7267 cm^3
• 极化性: 38.825478 Å^3
• 极化表面积: 92.59 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: 1
• Log P: -0.47
• LOG S: -2.91
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 6