3-(4-hydroxyphenyl)-N-[3-(1H-indazol-1-yl)propyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 783462
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCCCn1ncc2c1cccc2
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C20H19N5O2/c26-16-8-6-14(7-9-16)17-12-18(24-23-17)20(27)21-10-3-11-25-19-5-2-1-4-15(19)13-22-25/h1-2,4-9,12-13,26H,3,10-11H2,(H,21,27)(H,23,24)
• InChIKey: CVVHRZQLJPXRCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-[3-(1H-indazol-1-yl)propyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-hydroxyphenyl)-N-[3-(indazol-1-yl)propyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(4-hydroxyphenyl)-N-[3-(1H-indazol-1-yl)propyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.150104
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3095443
• LogD (pH = 7.4): 2.302112
• Log P: 2.3096762
• 摩尔折射率: 114.5286 cm^3
• 极化性: 40.969955 Å^3
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.7
• LOG S: -2.71
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 6