1-(2-methylphenyl)-3-[1-(1-{spiro[2.3]hexane-1-carbonyl}piperidin-4-yl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 665981
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: C1(C2(C1)CCC2)C(=O)N1CCC(n2c(NC(=O)Nc3c(C)cccc3)ccn2)CC1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)C1CC21CCC2)Nc1ccccc1C
• InChI: InChI=1S/C23H29N5O2/c1-16-5-2-3-6-19(16)25-22(30)26-20-7-12-24-28(20)17-8-13-27(14-9-17)21(29)18-15-23(18)10-4-11-23/h2-3,5-7,12,17-18H,4,8-11,13-15H2,1H3,(H2,25,26,30)
• InChIKey: BBBIKRHSYMVPLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-3-[1-(1-{spiro[2.3]hexane-1-carbonyl}piperidin-4-yl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-(2-methylphenyl)-3-[2-(1-{spiro[2.3]hexane-1-carbonyl}piperidin-4-yl)pyrazol-3-yl]urea
• 别名: N-(2-methylphenyl)-N'-{1-[1-(spiro[2.3]hex-1-ylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}urea

理论计算性质

JChem

• Acid pKa: 11.707451
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7505717
• LogD (pH = 7.4): 2.7506123
• Log P: 2.7506332
• 摩尔折射率: 128.1947 cm^3
• 极化性: 43.787907 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -7.06
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4