1-(1,3-benzothiazol-5-yl)-3-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-methylurea

• ChemBase编号: 693362
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)Nc1cc2ncsc2cc1)C
• Canonical SMILES: CN(C(=O)Nc1ccc2c(c1)ncs2)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C18H21N5OS/c1-23(10-16-13-5-3-2-4-6-14(13)21-22-16)18(24)20-12-7-8-17-15(9-12)19-11-25-17/h7-9,11H,2-6,10H2,1H3,(H,20,24)(H,21,22)
• InChIKey: MIPYZKAMIOEGEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-benzothiazol-5-yl)-3-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-methylurea
• IUPAC传统名: 1-(1,3-benzothiazol-5-yl)-3-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-methylurea
• 别名: N'-1,3-benzothiazol-5-yl-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 12.882531
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2357812
• LogD (pH = 7.4): 3.2360296
• Log P: 3.2360342
• 摩尔折射率: 100.3543 cm^3
• 极化性: 38.19889 Å^3
• 极化表面积: 73.91 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: 3
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.24
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3