[1-(5-amino-4-chloro-1H-pyrazole-3-carbonyl)piperidin-4-yl](pyridin-2-yl)methanol

• ChemBase编号: 764923
• 分子式: C15H18ClN5O2
• 平均质量: 335.78872
• 单一同位素质量: 335.11490252
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)N1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)C(=O)c1n[nH]c(c1Cl)N
• InChI: InChI=1S/C15H18ClN5O2/c16-11-12(19-20-14(11)17)15(23)21-7-4-9(5-8-21)13(22)10-3-1-2-6-18-10/h1-3,6,9,13,22H,4-5,7-8H2,(H3,17,19,20)
• InChIKey: QTEQBBCTVYPTGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-amino-4-chloro-1H-pyrazole-3-carbonyl)piperidin-4-yl](pyridin-2-yl)methanol
• IUPAC传统名: [1-(5-amino-4-chloro-1H-pyrazole-3-carbonyl)piperidin-4-yl](pyridin-2-yl)methanol
• 别名: {1-[(5-amino-4-chloro-1H-pyrazol-3-yl)carbonyl]piperidin-4-yl}(pyridin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 10.300713
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.35519123
• LogD (pH = 7.4): 0.40337867
• Log P: 0.4045715
• 摩尔折射率: 87.2248 cm^3
• 极化性: 32.74932 Å^3
• 极化表面积: 108.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.12
• LOG S: -1.56
• 极化表面积: 108.13 Å^2
• 可自由旋转的化学键: 3