{1-[5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carbonyl]piperidin-2-yl}methanol

• ChemBase编号: 596518
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(C(=O)N2C(CO)CCCC2)n[nH]c(c1)Cn1ccc2c1cccc2
• Canonical SMILES: OCC1CCCCN1C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C19H22N4O2/c24-13-16-6-3-4-9-23(16)19(25)17-11-15(20-21-17)12-22-10-8-14-5-1-2-7-18(14)22/h1-2,5,7-8,10-11,16,24H,3-4,6,9,12-13H2,(H,20,21)
• InChIKey: PPUJQOCXTUAJIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carbonyl]piperidin-2-yl}methanol
• IUPAC传统名: {1-[5-(indol-1-ylmethyl)-1H-pyrazole-3-carbonyl]piperidin-2-yl}methanol
• 别名: (1-{[5-(1H-indol-1-ylmethyl)-1H-pyrazol-3-yl]carbonyl}-2-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 9.545385
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1481748
• LogD (pH = 7.4): 2.1451957
• Log P: 2.148216
• 摩尔折射率: 96.823 cm^3
• 极化性: 37.471504 Å^3
• 极化表面积: 74.15 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: 2
• Log P: 2.32
• LOG S: -4.69
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 4