3-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-(6-methoxy-2H-1,3-benzodioxol-5-yl)urea

• ChemBase编号: 464477
• 分子式: C16H21N5O4S
• 平均质量: 379.43404
• 单一同位素质量: 379.13142518
• SMILES: n1(c(nnc1C)SCCNC(=O)Nc1cc2c(cc1OC)OCO2)CC
• Canonical SMILES: COc1cc2OCOc2cc1NC(=O)NCCSc1nnc(n1CC)C
• InChI: InChI=1S/C16H21N5O4S/c1-4-21-10(2)19-20-16(21)26-6-5-17-15(22)18-11-7-13-14(25-9-24-13)8-12(11)23-3/h7-8H,4-6,9H2,1-3H3,(H2,17,18,22)
• InChIKey: NDZIDZVKSOECJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-(6-methoxy-2H-1,3-benzodioxol-5-yl)urea
• IUPAC传统名: 3-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-(6-methoxy-2H-1,3-benzodioxol-5-yl)urea
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-N'-(6-methoxy-1,3-benzodioxol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 11.981585
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.045326
• LogD (pH = 7.4): 1.0457621
• Log P: 1.0457786
• 摩尔折射率: 100.5059 cm^3
• 极化性: 37.237568 Å^3
• 极化表面积: 99.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.51
• LOG S: -4.11
• 极化表面积: 99.53 Å^2
• 可自由旋转的化学键: 7