4-[(1-{[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]thiomorpholine

• ChemBase编号: 472683
• 分子式: C18H27N7S
• 平均质量: 373.51888
• 单一同位素质量: 373.2048649
• SMILES: n1nc(cn1CC1CN(c2nnc(cc2)C)CCC1)CN1CCSCC1
• Canonical SMILES: Cc1ccc(nn1)N1CCCC(C1)Cn1nnc(c1)CN1CCSCC1
• InChI: InChI=1S/C18H27N7S/c1-15-4-5-18(21-19-15)24-6-2-3-16(11-24)12-25-14-17(20-22-25)13-23-7-9-26-10-8-23/h4-5,14,16H,2-3,6-13H2,1H3
• InChIKey: BTGYPJIXROPBEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-{[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]thiomorpholine
• IUPAC传统名: 4-[(1-{[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)methyl]thiomorpholine
• 别名: 4-[(1-{[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]thiomorpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.48119548
• LogD (pH = 7.4): 1.3211913
• Log P: 1.3527266
• 摩尔折射率: 119.9792 cm^3
• 极化性: 40.284172 Å^3
• 极化表面积: 62.97 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: 1.2
• LOG S: -1.94
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5