N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 723321
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N(CCc1nc2c([nH]1)ccc(c2)OC)CC
• Canonical SMILES: CCN(C(=O)c1n[nH]c2c1CCCC2)CCc1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C20H25N5O2/c1-3-25(20(26)19-14-6-4-5-7-15(14)23-24-19)11-10-18-21-16-9-8-13(27-2)12-17(16)22-18/h8-9,12H,3-7,10-11H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: AJWQJOJHQZLSRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.13226
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2408636
• LogD (pH = 7.4): 2.6868346
• Log P: 2.6976676
• 摩尔折射率: 104.5202 cm^3
• 极化性: 40.248188 Å^3
• 极化表面积: 86.9 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: 4
• 质子供体: 2
• Log P: 2.56
• LOG S: -4.07
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 6