1-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-3-(1,2,3-thiadiazol-5-yl)urea

• ChemBase编号: 667526
• 分子式: C13H15N5OS
• 平均质量: 289.3561
• 单一同位素质量: 289.09973113
• SMILES: c1(NC(=O)NCCN2c3c(CC2)cccc3)snnc1
• Canonical SMILES: O=C(Nc1cnns1)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C13H15N5OS/c19-13(16-12-9-15-17-20-12)14-6-8-18-7-5-10-3-1-2-4-11(10)18/h1-4,9H,5-8H2,(H2,14,16,19)
• InChIKey: RLTLGQHXCNJAMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-3-(1,2,3-thiadiazol-5-yl)urea
• IUPAC传统名: 1-[2-(2,3-dihydroindol-1-yl)ethyl]-3-(1,2,3-thiadiazol-5-yl)urea
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-N'-1,2,3-thiadiazol-5-ylurea

理论计算性质

JChem

• Acid pKa: 9.5366
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7981616
• LogD (pH = 7.4): 1.8023798
• Log P: 1.8054736
• 摩尔折射率: 79.7795 cm^3
• 极化性: 28.788626 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.63
• LOG S: -2.7
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4