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

• ChemBase编号: 360561
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1(c2c(cn1)C(NCc1cc3c(OCCO3)cc1)CCC2)c1ncccc1
• Canonical SMILES: c1ccc(nc1)n1ncc2c1CCCC2NCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H22N4O2/c1-2-9-22-21(6-1)25-18-5-3-4-17(16(18)14-24-25)23-13-15-7-8-19-20(12-15)27-11-10-26-19/h1-2,6-9,12,14,17,23H,3-5,10-11,13H2
• InChIKey: PPMYTPDSHCAKDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.16868591
• LogD (pH = 7.4): 1.8368318
• Log P: 2.9846904
• 摩尔折射率: 103.6076 cm^3
• 极化性: 39.65807 Å^3
• 极化表面积: 61.2 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: 6
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.05
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 4