N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 537683
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(cc(n[nH]1)c1ccccc1)C(=O)NC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C17H19N5O2/c1-22-16(8-9-18-22)15(11-24-2)19-17(23)14-10-13(20-21-14)12-6-4-3-5-7-12/h3-10,15H,11H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: VHGWPXFEBVYQAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-5-phenyl-2H-pyrazole-3-carboxamide
• 别名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.394573
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3897749
• LogD (pH = 7.4): 1.3856794
• Log P: 1.3899488
• 摩尔折射率: 102.4694 cm^3
• 极化性: 35.29933 Å^3
• 极化表面积: 84.83 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: 2
• Log P: 2.09
• LOG S: -3.35
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6