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

• ChemBase编号: 516171
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: n1(c(nnc1C1CCN(Cc2oc(cc2)C)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)Cc1ccc(o1)C)C
• InChI: InChI=1S/C18H29N5O2/c1-14-4-5-16(25-14)12-23-8-6-15(7-9-23)18-20-19-17(22(18)3)13-21(2)10-11-24/h4-5,15,24H,6-13H2,1-3H3
• InChIKey: MJCCHACDDVTPPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.622045
• LogD (pH = 7.4): -0.97817534
• Log P: 0.036433045
• 摩尔折射率: 100.6079 cm^3
• 极化性: 37.5347 Å^3
• 极化表面积: 70.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.19
• LOG S: -1.74
• 极化表面积: 70.56 Å^2
• 可自由旋转的化学键: 7