5-amino-4-chloro-N-[1-(2-hydroxyethyl)piperidin-4-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 726176
• 分子式: C11H18ClN5O2
• 平均质量: 287.74592
• 单一同位素质量: 287.11490252
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)NC1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCC(CC1)NC(=O)c1n[nH]c(c1Cl)N
• InChI: InChI=1S/C11H18ClN5O2/c12-8-9(15-16-10(8)13)11(19)14-7-1-3-17(4-2-7)5-6-18/h7,18H,1-6H2,(H,14,19)(H3,13,15,16)
• InChIKey: ROGWZMGQTBIVNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-4-chloro-N-[1-(2-hydroxyethyl)piperidin-4-yl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-amino-4-chloro-N-[1-(2-hydroxyethyl)piperidin-4-yl]-1H-pyrazole-3-carboxamide
• 别名: 5-amino-4-chloro-N-[1-(2-hydroxyethyl)piperidin-4-yl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.408362
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -3.7628245
• LogD (pH = 7.4): -1.9909528
• Log P: -1.2583352
• 摩尔折射率: 73.8504 cm^3
• 极化性: 27.46347 Å^3
• 极化表面积: 107.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: -1.12
• LOG S: -1.65
• 极化表面积: 107.27 Å^2
• 可自由旋转的化学键: 4