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

• ChemBase编号: 489893
• 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)c2[nH]cc(c2)C)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1[nH]cc(c1)C)C
• InChI: InChI=1S/C18H28N6O2/c1-13-10-15(19-11-13)18(26)24-6-4-14(5-7-24)17-21-20-16(23(17)3)12-22(2)8-9-25/h10-11,14,19,25H,4-9,12H2,1-3H3
• InChIKey: NTQGLVRGSVWUDU-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 14.683954
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.227991
• LogD (pH = 7.4): -0.38765028
• Log P: -0.35347265
• 摩尔折射率: 103.0739 cm^3
• 极化性: 37.94391 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: -1.13
• LOG S: -2.17
• 极化表面积: 90.28 Å^2
• 可自由旋转的化学键: 6