3-[1-cyclohexyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxamide

• ChemBase编号: 698609
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: n1c(nn(c1C1CN(C(=O)N)CCC1)C1CCCCC1)c1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)c1nc(n(n1)C1CCCCC1)C1CCCN(C1)C(=O)N
• InChI: InChI=1S/C18H26N6OS/c1-12-20-15(11-26-12)16-21-17(13-6-5-9-23(10-13)18(19)25)24(22-16)14-7-3-2-4-8-14/h11,13-14H,2-10H2,1H3,(H2,19,25)
• InChIKey: NGNQFQQNWODSBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-cyclohexyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxamide
• IUPAC传统名: 3-[2-cyclohexyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide
• 别名: 3-[1-cyclohexyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.396928
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7249608
• LogD (pH = 7.4): 2.7250018
• Log P: 2.7250023
• 摩尔折射率: 122.7988 cm^3
• 极化性: 39.023064 Å^3
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.28
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 3