1-[(5-methyl-1,3,4-thiadiazol-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: 791770
• 分子式: C17H24N8S
• 平均质量: 372.49106
• 单一同位素质量: 372.18446381
• SMILES: n1(c(nnc1C1CCN(Cc2nnc(s2)C)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Cc1nnc(s1)CN1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C17H24N8S/c1-12-18-6-9-25(12)10-15-20-22-17(23(15)3)14-4-7-24(8-5-14)11-16-21-19-13(2)26-16/h6,9,14H,4-5,7-8,10-11H2,1-3H3
• InChIKey: COEDXWZXRVSOHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.8216045
• LogD (pH = 7.4): -0.8595419
• Log P: -0.5506485
• 摩尔折射率: 104.236 cm^3
• 极化性: 38.044254 Å^3
• 极化表面积: 77.55 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: 6
• 质子供体: 0
• Log P: -0.02
• LOG S: -2.2
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5