4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(5-methylthiophene-3-carbonyl)piperidine

• ChemBase编号: 596741
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cc(sc2)C)CC1)Cn1cncc1)C
• Canonical SMILES: Cc1scc(c1)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C18H22N6OS/c1-13-9-15(11-26-13)18(25)24-6-3-14(4-7-24)17-21-20-16(22(17)2)10-23-8-5-19-12-23/h5,8-9,11-12,14H,3-4,6-7,10H2,1-2H3
• InChIKey: VOAVWIQUVNNSHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(5-methylthiophene-3-carbonyl)piperidine
• IUPAC传统名: 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-(5-methylthiophene-3-carbonyl)piperidine
• 别名: 4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(5-methyl-3-thienyl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.61242884
• LogD (pH = 7.4): 1.0771984
• Log P: 1.1379079
• 摩尔折射率: 103.1876 cm^3
• 极化性: 37.574936 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.45
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4