2-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)acetic acid

• ChemBase编号: 471055
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: n1(c(nnc1C1CCN(CC(=O)O)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)CC(=O)O)C
• InChI: InChI=1S/C15H25N5O2/c1-18(2)9-13-16-17-15(20(13)12-3-4-12)11-5-7-19(8-6-11)10-14(21)22/h11-12H,3-10H2,1-2H3,(H,21,22)
• InChIKey: ZVFBQFJDZBDJRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.6100931
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.130298
• LogD (pH = 7.4): -3.1061487
• Log P: -3.0782197
• 摩尔折射率: 85.4582 cm^3
• 极化性: 32.18088 Å^3
• 极化表面积: 74.49 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: 6
• 质子供体: 1
• Log P: -0.16
• LOG S: -3.38
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6