N-cyclopentyl-3-phenyl-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 499658
• 分子式: C29H30N4O2
• 平均质量: 466.5741
• 单一同位素质量: 466.23687622
• SMILES: c1(C(=O)N(Cc2ccc(cc2)OCCc2ncccc2)C2CCCC2)cc(n[nH]1)c1ccccc1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1ccc(cc1)OCCc1ccccn1)c1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C29H30N4O2/c34-29(28-20-27(31-32-28)23-8-2-1-3-9-23)33(25-11-4-5-12-25)21-22-13-15-26(16-14-22)35-19-17-24-10-6-7-18-30-24/h1-3,6-10,13-16,18,20,25H,4-5,11-12,17,19,21H2,(H,31,32)
• InChIKey: UHIUOGCXCMDZSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-phenyl-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclopentyl-5-phenyl-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-2H-pyrazole-3-carboxamide
• 别名: N-cyclopentyl-3-phenyl-N-{4-[2-(2-pyridinyl)ethoxy]benzyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.3680315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.087255
• LogD (pH = 7.4): 5.267742
• Log P: 5.275288
• 摩尔折射率: 137.3808 cm^3
• 极化性: 53.84402 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.62
• LOG S: -7.66
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9