3-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}urea

• ChemBase编号: 614718
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: c1(sc(nn1)Cc1ccccc1)NC(=O)NCc1n[nH]c2c1CCCCC2
• Canonical SMILES: O=C(Nc1nnc(s1)Cc1ccccc1)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C19H22N6OS/c26-18(20-12-16-14-9-5-2-6-10-15(14)22-23-16)21-19-25-24-17(27-19)11-13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-12H2,(H,22,23)(H2,20,21,25,26)
• InChIKey: SUUOUFNQWYIBHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}urea
• IUPAC传统名: 3-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}urea
• 别名: N-(5-benzyl-1,3,4-thiadiazol-2-yl)-N'-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)urea

理论计算性质

JChem

• Log P: 3.288833
• 摩尔折射率: 108.354 cm^3
• 极化性: 39.376247 Å^3
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.317967
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.2887132
• LogD (pH = 7.4): 3.2883334

Provided by Chembridge

• Log P: 3.75
• LOG S: -5.19
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 3