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

• ChemBase编号: 712309
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCCCn1c(C2CC2)ccn1
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C19H21N5O2/c25-15-6-4-13(5-7-15)16-12-17(23-22-16)19(26)20-9-1-11-24-18(8-10-21-24)14-2-3-14/h4-8,10,12,14,25H,1-3,9,11H2,(H,20,26)(H,22,23)
• InChIKey: COYQTKVJRMABDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-(5-cyclopropylpyrazol-1-yl)propyl]-5-(4-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-3-(4-hydroxyphenyl)-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): 1.913723
• LogD (pH = 7.4): 1.9065614
• Log P: 1.914129
• 摩尔折射率: 110.544 cm^3
• 极化性: 38.16708 Å^3
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.09
• LOG S: -2.11
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 7