2-(5-{2-[cyclohexyl(methyl)amino]pyridin-3-yl}-3-methyl-1H-1,2,4-triazol-1-yl)acetic acid

• ChemBase编号: 367303
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(n(nc(n1)C)CC(=O)O)c1c(N(C2CCCCC2)C)nccc1
• Canonical SMILES: OC(=O)Cn1nc(nc1c1cccnc1N(C1CCCCC1)C)C
• InChI: InChI=1S/C17H23N5O2/c1-12-19-17(22(20-12)11-15(23)24)14-9-6-10-18-16(14)21(2)13-7-4-3-5-8-13/h6,9-10,13H,3-5,7-8,11H2,1-2H3,(H,23,24)
• InChIKey: IZTGLLGLDSCCNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6910632
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1921556
• LogD (pH = 7.4): -0.18519394
• Log P: 1.3799465
• 摩尔折射率: 113.5455 cm^3
• 极化性: 34.897 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.73
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5