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

• ChemBase编号: 667401
• 分子式: C21H29N5OS2
• 平均质量: 431.61786
• 单一同位素质量: 431.18135257
• SMILES: c1(n(ncc1)C1CCN(C2CSCCSC2)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C1CSCCSC1)Nc1ccccc1C
• InChI: InChI=1S/C21H29N5OS2/c1-16-4-2-3-5-19(16)23-21(27)24-20-6-9-22-26(20)17-7-10-25(11-8-17)18-14-28-12-13-29-15-18/h2-6,9,17-18H,7-8,10-15H2,1H3,(H2,23,24,27)
• InChIKey: HFTGGUPVWYBXPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.708496
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.11230239
• LogD (pH = 7.4): 1.4388084
• Log P: 3.1296432
• 摩尔折射率: 137.0612 cm^3
• 极化性: 47.187744 Å^3
• 极化表面积: 62.19 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: 2.55
• LOG S: -6.47
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4