3-[1-(furan-2-ylmethyl)-1H-pyrazol-5-yl]-1-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea

• ChemBase编号: 532894
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c1(n(ncc1)Cc1occc1)NC(=O)NCCc1nc2c(s1)CCCC2
• Canonical SMILES: O=C(Nc1ccnn1Cc1ccco1)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C18H21N5O2S/c24-18(19-9-8-17-21-14-5-1-2-6-15(14)26-17)22-16-7-10-20-23(16)12-13-4-3-11-25-13/h3-4,7,10-11H,1-2,5-6,8-9,12H2,(H2,19,22,24)
• InChIKey: XACILFTWEOLGIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(furan-2-ylmethyl)-1H-pyrazol-5-yl]-1-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea
• IUPAC传统名: 3-[2-(furan-2-ylmethyl)pyrazol-3-yl]-1-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea
• 别名: N-[1-(2-furylmethyl)-1H-pyrazol-5-yl]-N'-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.291232
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5541532
• LogD (pH = 7.4): 2.5550008
• Log P: 2.5550122
• 摩尔折射率: 110.4985 cm^3
• 极化性: 37.127407 Å^3
• 极化表面积: 84.98 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: 4
• 质子供体: 2
• Log P: 3.38
• LOG S: -4.79
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 6