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

• ChemBase编号: 382156
• 分子式: C18H30N8O
• 平均质量: 374.4838
• 单一同位素质量: 374.25425762
• SMILES: n1(c(nnc1C1CCN(C(=O)Cn2c(cc(n2)C)N)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)Cn1nc(cc1N)C)CN(C)C
• InChI: InChI=1S/C18H30N8O/c1-5-25-16(11-23(3)4)20-21-18(25)14-6-8-24(9-7-14)17(27)12-26-15(19)10-13(2)22-26/h10,14H,5-9,11-12,19H2,1-4H3
• InChIKey: UTQHGRCYGDFSRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-1-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)ethanone
• 别名: 1-[2-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-oxoethyl]-3-methyl-1H-pyrazol-5-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.237314
• LogD (pH = 7.4): -1.2309812
• Log P: -1.1798736
• 摩尔折射率: 118.1297 cm^3
• 极化性: 39.609734 Å^3
• 极化表面积: 98.1 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: 1
• Log P: 0.1
• LOG S: -3.33
• 极化表面积: 98.1 Å^2
• 可自由旋转的化学键: 6