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

• ChemBase编号: 642870
• 分子式: C17H21N7OS
• 平均质量: 371.45994
• 单一同位素质量: 371.15282933
• SMILES: n1(c(nnc1C1CCN(C(=O)c2nc(sc2)C)CC1)Cn1cncc1)C
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C17H21N7OS/c1-12-19-14(10-26-12)17(25)24-6-3-13(4-7-24)16-21-20-15(22(16)2)9-23-8-5-18-11-23/h5,8,10-11,13H,3-4,6-7,9H2,1-2H3
• InChIKey: KIGJXDGVDOBOPD-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-(2-methyl-1,3-thiazole-4-carbonyl)piperidine
• IUPAC传统名: 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine
• 别名: 4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.64616895
• LogD (pH = 7.4): -0.18139656
• Log P: -0.12068702
• 摩尔折射率: 100.3026 cm^3
• 极化性: 36.736984 Å^3
• 极化表面积: 81.73 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: 5
• 质子供体: 0
• Log P: -1.05
• LOG S: -2.32
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 4