N-(1-{[(2,2-diphenylethyl)carbamoyl]methyl}-1H-pyrazol-4-yl)pyridine-2-carboxamide

• ChemBase编号: 416015
• 分子式: C25H23N5O2
• 平均质量: 425.48242
• 单一同位素质量: 425.185175
• SMILES: n1(ncc(c1)NC(=O)c1ncccc1)CC(=O)NCC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)c1ccccn1)NCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H23N5O2/c31-24(18-30-17-21(15-28-30)29-25(32)23-13-7-8-14-26-23)27-16-22(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-15,17,22H,16,18H2,(H,27,31)(H,29,32)
• InChIKey: LJAFUJSGKSRWJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[(2,2-diphenylethyl)carbamoyl]methyl}-1H-pyrazol-4-yl)pyridine-2-carboxamide
• IUPAC传统名: N-(1-{[(2,2-diphenylethyl)carbamoyl]methyl}pyrazol-4-yl)pyridine-2-carboxamide
• 别名: N-(1-{2-[(2,2-diphenylethyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.10481
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0677755
• LogD (pH = 7.4): 3.0677953
• Log P: 3.0677965
• 摩尔折射率: 134.7037 cm^3
• 极化性: 46.613945 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.15
• LOG S: -5.83
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 8