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

• ChemBase编号: 337490
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)CCc1n[nH]c2c1CCCC2
• Canonical SMILES: O=C(CCc1n[nH]c2c1CCCC2)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H23N5O/c25-19(10-9-15-13-5-1-2-6-14(13)23-24-15)20-12-11-18-21-16-7-3-4-8-17(16)22-18/h3-4,7-8H,1-2,5-6,9-12H2,(H,20,25)(H,21,22)(H,23,24)
• InChIKey: GKIYRUVRKJZJTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.805649
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9607524
• LogD (pH = 7.4): 2.1838062
• Log P: 2.1876545
• 摩尔折射率: 97.0123 cm^3
• 极化性: 37.941463 Å^3
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.45
• LOG S: -3.75
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 6