4-phenyl-N-(1-{1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)butanamide

• ChemBase编号: 414026
• 分子式: C23H29N7O2
• 平均质量: 435.52206
• 单一同位素质量: 435.2382732
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCn2ncnc2)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)CCn1cncn1)CCCc1ccccc1
• InChI: InChI=1S/C23H29N7O2/c31-22(8-4-7-19-5-2-1-3-6-19)27-21-9-13-25-30(21)20-10-14-28(15-11-20)23(32)12-16-29-18-24-17-26-29/h1-3,5-6,9,13,17-18,20H,4,7-8,10-12,14-16H2,(H,27,31)
• InChIKey: HWEQJFAUOBFKMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-N-(1-{1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)butanamide
• IUPAC传统名: 4-phenyl-N-(2-{1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl}pyrazol-3-yl)butanamide
• 别名: 4-phenyl-N-(1-{1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-4-piperidinyl}-1H-pyrazol-5-yl)butanamide

理论计算性质

JChem

• Acid pKa: 13.525887
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3578951
• LogD (pH = 7.4): 1.3582085
• Log P: 1.3582128
• 摩尔折射率: 144.9997 cm^3
• 极化性: 46.046227 Å^3
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.08
• LOG S: -5.68
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 9