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

• ChemBase编号: 838964
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: n1(c(nnc1C1CCN(C(=O)C(N)(C)C)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)C(N)(C)C)Cn1ccnc1C
• InChI: InChI=1S/C18H29N7O/c1-5-25-15(12-24-11-8-20-13(24)2)21-22-16(25)14-6-9-23(10-7-14)17(26)18(3,4)19/h8,11,14H,5-7,9-10,12,19H2,1-4H3
• InChIKey: DOMNBHCQDVIZNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.370927
• LogD (pH = 7.4): -2.0606973
• Log P: -0.58529633
• 摩尔折射率: 102.1112 cm^3
• 极化性: 38.396 Å^3
• 极化表面积: 94.86 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: 1
• Log P: -0.08
• LOG S: -3.06
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 5