2,2-dimethyl-N-(1-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide

• ChemBase编号: 844975
• 分子式: C23H30N6O
• 平均质量: 406.5239
• 单一同位素质量: 406.24810961
• SMILES: c1(n(ncc1)C1CCN(Cc2c(n[nH]c2)c2ccccc2)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccnn1C1CCN(CC1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C23H30N6O/c1-23(2,3)22(30)26-20-9-12-25-29(20)19-10-13-28(14-11-19)16-18-15-24-27-21(18)17-7-5-4-6-8-17/h4-9,12,15,19H,10-11,13-14,16H2,1-3H3,(H,24,27)(H,26,30)
• InChIKey: SJDFIVHPKSCTGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.345042
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.65518844
• LogD (pH = 7.4): 2.3842735
• Log P: 3.6161826
• 摩尔折射率: 131.2954 cm^3
• 极化性: 46.668407 Å^3
• 极化表面积: 78.84 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: 5
• 质子供体: 2
• Log P: 2.66
• LOG S: -4.92
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6