3-{1-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(2-methylphenyl)urea

• ChemBase编号: 627008
• 分子式: C25H27N5OS
• 平均质量: 445.57978
• 单一同位素质量: 445.19363151
• SMILES: c1(n(ncc1)C1CCN(Cc2sc3c(c2)cccc3)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1cc2c(s1)cccc2)Nc1ccccc1C
• InChI: InChI=1S/C25H27N5OS/c1-18-6-2-4-8-22(18)27-25(31)28-24-10-13-26-30(24)20-11-14-29(15-12-20)17-21-16-19-7-3-5-9-23(19)32-21/h2-10,13,16,20H,11-12,14-15,17H2,1H3,(H2,27,28,31)
• InChIKey: YDRXMPBCFNNSDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.708209
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.735455
• LogD (pH = 7.4): 3.3527617
• Log P: 4.9089713
• 摩尔折射率: 142.4386 cm^3
• 极化性: 50.191086 Å^3
• 极化表面积: 62.19 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: 4
• 质子供体: 2
• Log P: 4.42
• LOG S: -7.19
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5