3-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-1-(1H-indazol-5-yl)urea

• ChemBase编号: 441446
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: n1[nH]c2c(cc(NC(=O)NCCSCc3oc(cc3)CN(C)C)cc2)c1
• Canonical SMILES: CN(Cc1ccc(o1)CSCCNC(=O)Nc1ccc2c(c1)cn[nH]2)C
• InChI: InChI=1S/C18H23N5O2S/c1-23(2)11-15-4-5-16(25-15)12-26-8-7-19-18(24)21-14-3-6-17-13(9-14)10-20-22-17/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,20,22)(H2,19,21,24)
• InChIKey: WHPSUXLQEFWZHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-1-(1H-indazol-5-yl)urea
• IUPAC传统名: 3-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-1-(1H-indazol-5-yl)urea
• 别名: N-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}-N'-1H-indazol-5-ylurea

理论计算性质

JChem

• Acid pKa: 12.127975
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.9297791
• LogD (pH = 7.4): 0.8405249
• Log P: 1.60295
• 摩尔折射率: 107.2623 cm^3
• 极化性: 40.901546 Å^3
• 极化表面积: 86.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.27
• LOG S: -3.86
• 极化表面积: 86.19 Å^2
• 可自由旋转的化学键: 8