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

• ChemBase编号: 708701
• 分子式: C19H27N7S
• 平均质量: 385.52958
• 单一同位素质量: 385.2048649
• SMILES: n1(c(nnc1C1CCN(Cc2nc(c(s2)C)C)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Cc1nccn1Cc1nnc(n1C)C1CCN(CC1)Cc1sc(c(n1)C)C
• InChI: InChI=1S/C19H27N7S/c1-13-14(2)27-18(21-13)12-25-8-5-16(6-9-25)19-23-22-17(24(19)4)11-26-10-7-20-15(26)3/h7,10,16H,5-6,8-9,11-12H2,1-4H3
• InChIKey: UNLWQOXQZMEBSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1538231
• LogD (pH = 7.4): 0.3203779
• Log P: 0.98726445
• 摩尔折射率: 109.3203 cm^3
• 极化性: 40.634304 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -2.69
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5