3-(1-{1-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)-1-(2-methylphenyl)urea

• ChemBase编号: 425973
• 分子式: C23H30N6O3
• 平均质量: 438.5227
• 单一同位素质量: 438.23793885
• SMILES: c1(n(ncc1)C1CCN(C(=O)[C@H]2N(C(=O)C)CCC2)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)C)Nc1ccccc1C
• InChI: InChI=1S/C23H30N6O3/c1-16-6-3-4-7-19(16)25-23(32)26-21-9-12-24-29(21)18-10-14-27(15-11-18)22(31)20-8-5-13-28(20)17(2)30/h3-4,6-7,9,12,18,20H,5,8,10-11,13-15H2,1-2H3,(H2,25,26,32)/t20-/m0/s1
• InChIKey: ANHJDJCRIHLCHL-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{1-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)-1-(2-methylphenyl)urea
• IUPAC传统名: 3-(2-{1-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperidin-4-yl}pyrazol-3-yl)-1-(2-methylphenyl)urea
• 别名: N-{1-[1-(1-acetyl-L-prolyl)-4-piperidinyl]-1H-pyrazol-5-yl}-N'-(2-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 11.707451
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1390144
• LogD (pH = 7.4): 1.1390536
• Log P: 1.1390747
• 摩尔折射率: 133.9595 cm^3
• 极化性: 45.75269 Å^3
• 极化表面积: 99.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.6
• LOG S: -5.27
• 极化表面积: 99.57 Å^2
• 可自由旋转的化学键: 4