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

• ChemBase编号: 692402
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(C(=O)CCN(C)C)CCC1)C
• Canonical SMILES: CN(CCC(=O)N1CCCC(C1)c1nnc(n1C)Cn1ccnc1C)C
• InChI: InChI=1S/C18H29N7O/c1-14-19-8-11-24(14)13-16-20-21-18(23(16)4)15-6-5-9-25(12-15)17(26)7-10-22(2)3/h8,11,15H,5-7,9-10,12-13H2,1-4H3
• InChIKey: GDCPJZIFIPTDQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethylamino)-1-(3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 3-(dimethylamino)-1-(3-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)propan-1-one
• 别名: N,N-dimethyl-3-(3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-3-oxopropan-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.007165
• LogD (pH = 7.4): -2.7040613
• Log P: -0.7350859
• 摩尔折射率: 102.7701 cm^3
• 极化性: 38.39611 Å^3
• 极化表面积: 72.08 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: -0.36
• LOG S: -2.82
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 6