3-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}urea

• ChemBase编号: 435992
• 分子式: C16H25N7OS
• 平均质量: 363.481
• 单一同位素质量: 363.18412946
• SMILES: s1c(nnc1C(CC)(C)C)NC(=O)NCc1n2c(nn1)CCCCC2
• Canonical SMILES: CCC(c1nnc(s1)NC(=O)NCc1nnc2n1CCCCC2)(C)C
• InChI: InChI=1S/C16H25N7OS/c1-4-16(2,3)13-21-22-15(25-13)18-14(24)17-10-12-20-19-11-8-6-5-7-9-23(11)12/h4-10H2,1-3H3,(H2,17,18,22,24)
• InChIKey: JASJBFJVIUHELP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}urea
• IUPAC传统名: 3-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}urea
• 别名: N-[5-(1,1-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 10.321518
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.108762
• LogD (pH = 7.4): 2.1086526
• Log P: 2.1091516
• 摩尔折射率: 100.5883 cm^3
• 极化性: 36.333847 Å^3
• 极化表面积: 97.62 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: 5
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.62
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 5