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

• ChemBase编号: 551488
• 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)c2c([nH]cc2)C)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1cc[nH]c1C)C
• InChI: InChI=1S/C18H28N6O2/c1-13-15(4-7-19-13)18(26)24-8-5-14(6-9-24)17-21-20-16(23(17)3)12-22(2)10-11-25/h4,7,14,19,25H,5-6,8-12H2,1-3H3
• InChIKey: OIAYFJCWNWEGHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.918959
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4618522
• LogD (pH = 7.4): -0.62151146
• Log P: -0.5873338
• 摩尔折射率: 103.3049 cm^3
• 极化性: 37.944103 Å^3
• 极化表面积: 90.28 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: 2
• Log P: -0.76
• LOG S: -2.49
• 极化表面积: 90.28 Å^2
• 可自由旋转的化学键: 6