4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidine

• ChemBase编号: 696307
• 分子式: C19H27N7S
• 平均质量: 385.52958
• 单一同位素质量: 385.2048649
• SMILES: n1(c(nnc1C1CCN(Cc2c(ncs2)C)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1scnc1C)Cn1ccnc1C
• InChI: InChI=1S/C19H27N7S/c1-4-26-18(12-25-10-7-20-15(25)3)22-23-19(26)16-5-8-24(9-6-16)11-17-14(2)21-13-27-17/h7,10,13,16H,4-6,8-9,11-12H2,1-3H3
• InChIKey: GBXVEZAUEATLDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.9818587
• LogD (pH = 7.4): -0.4290944
• Log P: 0.75748456
• 摩尔折射率: 109.4697 cm^3
• 极化性: 40.711975 Å^3
• 极化表面积: 64.66 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: 0.67
• LOG S: -1.57
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6