1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-3-(trimethyl-1H-pyrazol-4-yl)urea

• ChemBase编号: 844088
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1(c(n(nc1C)C)C)NC(=O)NCc1c2c(sc1)CCCC2
• Canonical SMILES: O=C(Nc1c(C)nn(c1C)C)NCc1csc2c1CCCC2
• InChI: InChI=1S/C16H22N4OS/c1-10-15(11(2)20(3)19-10)18-16(21)17-8-12-9-22-14-7-5-4-6-13(12)14/h9H,4-8H2,1-3H3,(H2,17,18,21)
• InChIKey: DAPCDHUDKDPCSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-3-(trimethyl-1H-pyrazol-4-yl)urea
• IUPAC传统名: 1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-3-(trimethylpyrazol-4-yl)urea
• 别名: N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-N'-(1,3,5-trimethyl-1H-pyrazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 11.39384
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9487514
• LogD (pH = 7.4): 2.949436
• Log P: 2.949487
• 摩尔折射率: 102.2777 cm^3
• 极化性: 33.177956 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.56
• LOG S: -4.56
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3