4-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-2,3-dihydro-1H-imidazol-2-one

• ChemBase编号: 735337
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(C(=O)N2CCC(c3c(c4cc(ccc4)C)cn[nH]3)CC2)[nH]c(=O)[nH]c1
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1c[nH]c(=O)[nH]1
• InChI: InChI=1S/C19H21N5O2/c1-12-3-2-4-14(9-12)15-10-21-23-17(15)13-5-7-24(8-6-13)18(25)16-11-20-19(26)22-16/h2-4,9-11,13H,5-8H2,1H3,(H,21,23)(H2,20,22,26)
• InChIKey: MOVGCTZHBQHQRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-2,3-dihydro-1H-imidazol-2-one
• IUPAC传统名: 4-{4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}-1,3-dihydroimidazol-2-one
• 别名: 4-({4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)-1,3-dihydro-2H-imidazol-2-one

理论计算性质

JChem

• Acid pKa: 9.123472
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4780656
• LogD (pH = 7.4): 1.4707111
• Log P: 1.4782282
• 摩尔折射率: 99.8704 cm^3
• 极化性: 38.273064 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.07
• LOG S: -4.38
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 3