dimethyl({4-methyl-5-[1-(1-methyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amine

• ChemBase编号: 849027
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: n1(c(nnc1C1CCN(C(=O)c2n(ccc2)C)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1cccn1C)C
• InChI: InChI=1S/C17H26N6O/c1-20(2)12-15-18-19-16(22(15)4)13-7-10-23(11-8-13)17(24)14-6-5-9-21(14)3/h5-6,9,13H,7-8,10-12H2,1-4H3
• InChIKey: QTIBTQHEVZFUSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({4-methyl-5-[1-(1-methyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC传统名: dimethyl({4-methyl-5-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)amine
• 别名: N,N-dimethyl-1-(4-methyl-5-{1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9920088
• LogD (pH = 7.4): -0.004455266
• Log P: 0.046884052
• 摩尔折射率: 96.6371 cm^3
• 极化性: 35.461964 Å^3
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.04
• LOG S: -2.03
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 4