1-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-3-(4H-1,2,4-triazol-4-yl)propan-1-one

• ChemBase编号: 371363
• 分子式: C18H28N8O
• 平均质量: 372.46792
• 单一同位素质量: 372.23860756
• SMILES: n1(c(nnc1C1CCN(C(=O)CCn2cnnc2)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)C(=O)CCn1cnnc1)C
• InChI: InChI=1S/C18H28N8O/c1-23(2)11-16-21-22-18(26(16)15-3-4-15)14-5-9-25(10-6-14)17(27)7-8-24-12-19-20-13-24/h12-15H,3-11H2,1-2H3
• InChIKey: OTCVHYDSLJTWCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-3-(4H-1,2,4-triazol-4-yl)propan-1-one
• IUPAC传统名: 1-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)-3-(1,2,4-triazol-4-yl)propan-1-one
• 别名: 1-(4-cyclopropyl-5-{1-[3-(4H-1,2,4-triazol-4-yl)propanoyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.538813
• LogD (pH = 7.4): -1.559154
• Log P: -1.5089452
• 摩尔折射率: 105.9108 cm^3
• 极化性: 38.806713 Å^3
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.17
• LOG S: -2.23
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 7