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

• ChemBase编号: 537839
• 分子式: C18H20ClN5O
• 平均质量: 357.8373
• 单一同位素质量: 357.13563797
• SMILES: n1c([nH]c2c1ccc(c2)Cl)CNC(=O)CCc1n[nH]c2c1CCCC2
• Canonical SMILES: O=C(CCc1n[nH]c2c1CCCC2)NCc1nc2c([nH]1)cc(cc2)Cl
• InChI: InChI=1S/C18H20ClN5O/c19-11-5-6-15-16(9-11)22-17(21-15)10-20-18(25)8-7-14-12-3-1-2-4-13(12)23-24-14/h5-6,9H,1-4,7-8,10H2,(H,20,25)(H,21,22)(H,23,24)
• InChIKey: NOEBDBLEHGEFTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.106398
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.4416242
• LogD (pH = 7.4): 2.552971
• Log P: 2.5546865
• 摩尔折射率: 97.1177 cm^3
• 极化性: 37.966877 Å^3
• 极化表面积: 86.46 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: 3
• Log P: 2.74
• LOG S: -4.15
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 5