3-(1H-indazol-7-yl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)urea

• ChemBase编号: 556404
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: C(=O)(N(Cc1ccncc1)CC1OCCC1)Nc1c2[nH]ncc2ccc1
• Canonical SMILES: O=C(N(Cc1ccncc1)CC1CCCO1)Nc1cccc2c1[nH]nc2
• InChI: InChI=1S/C19H21N5O2/c25-19(22-17-5-1-3-15-11-21-23-18(15)17)24(13-16-4-2-10-26-16)12-14-6-8-20-9-7-14/h1,3,5-9,11,16H,2,4,10,12-13H2,(H,21,23)(H,22,25)
• InChIKey: SZCDBXGEALRGGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-indazol-7-yl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)urea
• IUPAC传统名: 3-(1H-indazol-7-yl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)urea
• 别名: N'-1H-indazol-7-yl-N-(pyridin-4-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 10.484093
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4635936
• LogD (pH = 7.4): 1.571246
• Log P: 1.5732144
• 摩尔折射率: 100.1166 cm^3
• 极化性: 38.517624 Å^3
• 极化表面积: 83.14 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: 4
• 质子供体: 2
• Log P: 0.9
• LOG S: -1.23
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 5