N-(1-{1-[3-(hydroxymethyl)quinolin-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

• ChemBase编号: 520018
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(n(ncc1)C1CCN(c2nc3c(cc2CO)cccc3)CC1)NC(=O)C1CC1
• Canonical SMILES: OCc1cc2ccccc2nc1N1CCC(CC1)n1nccc1NC(=O)C1CC1
• InChI: InChI=1S/C22H25N5O2/c28-14-17-13-16-3-1-2-4-19(16)24-21(17)26-11-8-18(9-12-26)27-20(7-10-23-27)25-22(29)15-5-6-15/h1-4,7,10,13,15,18,28H,5-6,8-9,11-12,14H2,(H,25,29)
• InChIKey: VTOGEAFANCFEOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[3-(hydroxymethyl)quinolin-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide
• IUPAC传统名: N-(2-{1-[3-(hydroxymethyl)quinolin-2-yl]piperidin-4-yl}pyrazol-3-yl)cyclopropanecarboxamide
• 别名: N-(1-{1-[3-(hydroxymethyl)quinolin-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.415379
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1591587
• LogD (pH = 7.4): 2.4062784
• Log P: 2.4105923
• 摩尔折射率: 123.4772 cm^3
• 极化性: 43.1665 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.21
• LOG S: -3.54
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5