1-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-3-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)urea

• ChemBase编号: 754969
• 分子式: C15H23N7OS
• 平均质量: 349.45442
• 单一同位素质量: 349.16847939
• SMILES: c1(n(ncc1C)C1CCCC1)NC(=O)NCCCc1sc(nn1)N
• Canonical SMILES: O=C(Nc1c(C)cnn1C1CCCC1)NCCCc1nnc(s1)N
• InChI: InChI=1S/C15H23N7OS/c1-10-9-18-22(11-5-2-3-6-11)13(10)19-15(23)17-8-4-7-12-20-21-14(16)24-12/h9,11H,2-8H2,1H3,(H2,16,21)(H2,17,19,23)
• InChIKey: NAEZSHXVZWAMNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-3-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)urea
• IUPAC传统名: 1-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-3-(2-cyclopentyl-4-methylpyrazol-3-yl)urea
• 别名: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-N'-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.702736
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4399884
• LogD (pH = 7.4): 1.4400438
• Log P: 1.4400446
• 摩尔折射率: 107.0044 cm^3
• 极化性: 34.730404 Å^3
• 极化表面积: 110.75 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: 3
• Log P: 1.83
• LOG S: -3.31
• 极化表面积: 110.75 Å^2
• 可自由旋转的化学键: 6