1-(5-amino-4-chloro-1H-pyrazole-3-carbonyl)-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 607763
• 分子式: C14H16ClN5O2
• 平均质量: 321.76214
• 单一同位素质量: 321.09925246
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)N1CCC(CC1)(c1cnccc1)O
• Canonical SMILES: O=C(c1n[nH]c(c1Cl)N)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C14H16ClN5O2/c15-10-11(18-19-12(10)16)13(21)20-6-3-14(22,4-7-20)9-2-1-5-17-8-9/h1-2,5,8,22H,3-4,6-7H2,(H3,16,18,19)
• InChIKey: CLDMPQULXXAPGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.299948
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.48018524
• LogD (pH = 7.4): -0.42696336
• Log P: -0.4256887
• 摩尔折射率: 83.0733 cm^3
• 极化性: 30.920982 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: -0.29
• LOG S: -2.61
• 极化表面积: 108.13 Å^2
• 可自由旋转的化学键: 2