1-(5-amino-1H-pyrazole-3-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 393211
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c1(cc([nH]n1)N)C(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1n[nH]c(c1)N
• InChI: InChI=1S/C15H19N5O2/c1-10-2-3-12(17-9-10)15(22)4-6-20(7-5-15)14(21)11-8-13(16)19-18-11/h2-3,8-9,22H,4-7H2,1H3,(H3,16,18,19)
• InChIKey: DMXRUNPASVAWID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-amino-1H-pyrazole-3-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(5-amino-1H-pyrazole-3-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[(5-amino-1H-pyrazol-3-yl)carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.666127
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.2491197
• LogD (pH = 7.4): -0.13242501
• Log P: -0.13046168
• 摩尔折射率: 82.9377 cm^3
• 极化性: 30.710299 Å^3
• 极化表面积: 108.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.66
• LOG S: -1.29
• 极化表面积: 108.13 Å^2
• 可自由旋转的化学键: 2