{1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}(pyridin-2-yl)methanol

• ChemBase编号: 729099
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)N1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C19H26N4O2/c1-13(2)16-12-17(22(3)21-16)19(25)23-10-7-14(8-11-23)18(24)15-6-4-5-9-20-15/h4-6,9,12-14,18,24H,7-8,10-11H2,1-3H3
• InChIKey: KKHYTMIUMDEFDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}(pyridin-2-yl)methanol
• IUPAC传统名: [1-(5-isopropyl-2-methylpyrazole-3-carbonyl)piperidin-4-yl](pyridin-2-yl)methanol
• 别名: {1-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}(2-pyridinyl)methanol

理论计算性质

JChem

• Acid pKa: 13.552011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5234429
• LogD (pH = 7.4): 1.5722191
• Log P: 1.572881
• 摩尔折射率: 107.7247 cm^3
• 极化性: 36.820953 Å^3
• 极化表面积: 71.25 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: 1
• Log P: -0.46
• LOG S: -1.31
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4