1-[2-(1H-indol-3-yl)ethyl]-3-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase编号: 631174
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: s1c(nnc1C(CC)(C)C)NC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: CCC(c1nnc(s1)NC(=O)NCCc1c[nH]c2c1cccc2)(C)C
• InChI: InChI=1S/C18H23N5OS/c1-4-18(2,3)15-22-23-17(25-15)21-16(24)19-10-9-12-11-20-14-8-6-5-7-13(12)14/h5-8,11,20H,4,9-10H2,1-3H3,(H2,19,21,23,24)
• InChIKey: PZNZJNKAILMQCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-indol-3-yl)ethyl]-3-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC传统名: 1-[2-(1H-indol-3-yl)ethyl]-3-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]urea
• 别名: N-[5-(1,1-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-N'-[2-(1H-indol-3-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 10.33583
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.039442
• LogD (pH = 7.4): 4.038971
• Log P: 4.0394487
• 摩尔折射率: 102.4971 cm^3
• 极化性: 39.02814 Å^3
• 极化表面积: 82.7 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: 3
• 质子供体: 3
• Log P: 4.13
• LOG S: -5.33
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6