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

• ChemBase编号: 359850
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: n1(c(nnc1C1CCN(C(=O)c2n(ccc2)C)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1cccn1C)C
• InChI: InChI=1S/C18H28N6O2/c1-21(11-12-25)13-16-19-20-17(23(16)3)14-6-9-24(10-7-14)18(26)15-5-4-8-22(15)2/h4-5,8,14,25H,6-7,9-13H2,1-3H3
• InChIKey: HUARYSMFXHVGEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl({4-methyl-5-[1-(1-methyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amino]ethan-1-ol
• IUPAC传统名: 2-[methyl({4-methyl-5-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)amino]ethanol
• 别名: 2-{methyl[(4-methyl-5-{1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]amino}ethanol

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5177363
• LogD (pH = 7.4): -0.6773956
• Log P: -0.643218
• 摩尔折射率: 102.9294 cm^3
• 极化性: 37.940884 Å^3
• 极化表面积: 79.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.593013

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.13
• LOG S: -2.17
• 极化表面积: 79.42 Å^2
• 可自由旋转的化学键: 6