[2-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-oxoethyl]urea

• ChemBase编号: 541541
• 分子式: C14H25N7O2
• 平均质量: 323.394
• 单一同位素质量: 323.20697308
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)CNC(=O)N)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)CNC(=O)N)C
• InChI: InChI=1S/C14H25N7O2/c1-19(2)9-11-17-18-13(20(11)3)10-5-4-6-21(8-10)12(22)7-16-14(15)23/h10H,4-9H2,1-3H3,(H3,15,16,23)
• InChIKey: KFBVHSPSYCJSAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-oxoethyl]urea
• IUPAC传统名: 2-(3-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)-2-oxoethylurea
• 别名: N-[2-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-oxoethyl]urea

理论计算性质

JChem

• Acid pKa: 14.565388
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3514266
• LogD (pH = 7.4): -2.36496
• Log P: -2.313773
• 摩尔折射率: 87.7598 cm^3
• 极化性: 32.705013 Å^3
• 极化表面积: 109.38 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: 2
• Log P: -1.63
• LOG S: -1.48
• 极化表面积: 109.38 Å^2
• 可自由旋转的化学键: 5