2-(1H-1,3-benzodiazol-1-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]propanamide

• ChemBase编号: 380105
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1(cnc2c1cccc2)C(C(=O)NCCc1c2c(n[nH]1)CCCC2)C
• Canonical SMILES: O=C(C(n1cnc2c1cccc2)C)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C19H23N5O/c1-13(24-12-21-17-8-4-5-9-18(17)24)19(25)20-11-10-16-14-6-2-3-7-15(14)22-23-16/h4-5,8-9,12-13H,2-3,6-7,10-11H2,1H3,(H,20,25)(H,22,23)
• InChIKey: JINNHLXUCNKWEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]propanamide
• IUPAC传统名: 2-(1,3-benzodiazol-1-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]propanamide
• 别名: 2-(1H-benzimidazol-1-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.206825
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0157733
• LogD (pH = 7.4): 2.2763333
• Log P: 2.2814493
• 摩尔折射率: 97.2639 cm^3
• 极化性: 37.94029 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.27
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5