1-(5-{[methyl(pyridin-3-ylmethyl)amino]methyl}-1H-1,2,4-triazol-1-yl)butan-2-ol

• ChemBase编号: 841720
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: c1(n(ncn1)CC(O)CC)CN(Cc1cnccc1)C
• Canonical SMILES: CCC(Cn1ncnc1CN(Cc1cccnc1)C)O
• InChI: InChI=1S/C14H21N5O/c1-3-13(20)9-19-14(16-11-17-19)10-18(2)8-12-5-4-6-15-7-12/h4-7,11,13,20H,3,8-10H2,1-2H3
• InChIKey: OXOUXRCZWIGHQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[methyl(pyridin-3-ylmethyl)amino]methyl}-1H-1,2,4-triazol-1-yl)butan-2-ol
• IUPAC传统名: 1-(5-{[methyl(pyridin-3-ylmethyl)amino]methyl}-1,2,4-triazol-1-yl)butan-2-ol
• 别名: 1-(5-{[methyl(pyridin-3-ylmethyl)amino]methyl}-1H-1,2,4-triazol-1-yl)butan-2-ol

理论计算性质

JChem

• Acid pKa: 14.722457
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.037876923
• LogD (pH = 7.4): 0.47521994
• Log P: 0.48494554
• 摩尔折射率: 89.696 cm^3
• 极化性: 29.902843 Å^3
• 极化表面积: 67.07 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: 5
• 质子供体: 1
• Log P: 0.22
• LOG S: -0.4
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 7