1-(2-methylphenyl)-3-[1-(1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 599580
• 分子式: C23H30N6OS
• 平均质量: 438.5889
• 单一同位素质量: 438.22018061
• SMILES: c1(n(ncc1)C1CCN(Cc2nc(cs2)C(C)C)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1scc(n1)C(C)C)Nc1ccccc1C
• InChI: InChI=1S/C23H30N6OS/c1-16(2)20-15-31-22(25-20)14-28-12-9-18(10-13-28)29-21(8-11-24-29)27-23(30)26-19-7-5-4-6-17(19)3/h4-8,11,15-16,18H,9-10,12-14H2,1-3H3,(H2,26,27,30)
• InChIKey: FPGTWSQMIBPHRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-3-[1-(1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 3-(2-{1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-1-(2-methylphenyl)urea
• 别名: N-(1-{1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-N'-(2-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 11.707465
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2934983
• LogD (pH = 7.4): 3.7901082
• Log P: 4.0073586
• 摩尔折射率: 137.6427 cm^3
• 极化性: 47.23992 Å^3
• 极化表面积: 75.08 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: 3.16
• LOG S: -6.74
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5