1-(2-methylphenyl)-3-{1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea

• ChemBase编号: 740978
• 分子式: C24H30N6OS
• 平均质量: 450.5996
• 单一同位素质量: 450.22018061
• SMILES: c1(n(ncc1)C1CCN(Cc2nc3c(s2)CCCC3)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1nc2c(s1)CCCC2)Nc1ccccc1C
• InChI: InChI=1S/C24H30N6OS/c1-17-6-2-3-7-19(17)27-24(31)28-22-10-13-25-30(22)18-11-14-29(15-12-18)16-23-26-20-8-4-5-9-21(20)32-23/h2-3,6-7,10,13,18H,4-5,8-9,11-12,14-16H2,1H3,(H2,27,28,31)
• InChIKey: JCRZLCCFVQFKFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-3-{1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea
• IUPAC传统名: 1-(2-methylphenyl)-3-{2-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]pyrazol-3-yl}urea
• 别名: N-(2-methylphenyl)-N'-{1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}urea

理论计算性质

JChem

• Acid pKa: 11.707475
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1610491
• LogD (pH = 7.4): 3.7714474
• Log P: 4.091076
• 摩尔折射率: 140.8463 cm^3
• 极化性: 48.274967 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.3
• LOG S: -6.9
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5