3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]urea

• ChemBase编号: 615940
• 分子式: C16H22N6OS
• 平均质量: 346.45048
• 单一同位素质量: 346.15758035
• SMILES: s1c(nnc1C1CCC1)NC(=O)NCCc1c2c(n[nH]1)CCCC2
• Canonical SMILES: O=C(Nc1nnc(s1)C1CCC1)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C16H22N6OS/c23-15(18-16-22-21-14(24-16)10-4-3-5-10)17-9-8-13-11-6-1-2-7-12(11)19-20-13/h10H,1-9H2,(H,19,20)(H2,17,18,22,23)
• InChIKey: DXFPBHNHBIYEGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]urea
• IUPAC传统名: 3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]urea
• 别名: N-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-N'-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 10.338866
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.241713
• LogD (pH = 7.4): 2.2421148
• Log P: 2.2426007
• 摩尔折射率: 95.8411 cm^3
• 极化性: 34.62442 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.96
• LOG S: -4.25
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 5