N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 530050
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: n1(c2c(cn1)C(NCc1cc3c(OCC3)cc1)CCC2)c1ncccc1
• Canonical SMILES: c1ccc(nc1)n1ncc2c1CCCC2NCc1ccc2c(c1)CCO2
• InChI: InChI=1S/C21H22N4O/c1-2-10-22-21(6-1)25-19-5-3-4-18(17(19)14-24-25)23-13-15-7-8-20-16(12-15)9-11-26-20/h1-2,6-8,10,12,14,18,23H,3-5,9,11,13H2
• InChIKey: OZFCMZHUJWKYJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(2-pyridinyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.45252636
• LogD (pH = 7.4): 2.0701742
• Log P: 3.3537753
• 摩尔折射率: 102.423 cm^3
• 极化性: 38.907284 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.28
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 4