1-(pyridin-2-yl)-N-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 610024
• 分子式: C22H22N6
• 平均质量: 370.45028
• 单一同位素质量: 370.19059473
• SMILES: n1(c2c(cn1)C(NCc1n(ccc1)c1cnccc1)CCC2)c1ncccc1
• Canonical SMILES: c1ccc(nc1)n1ncc2c1CCCC2NCc1cccn1c1cccnc1
• InChI: InChI=1S/C22H22N6/c1-2-12-24-22(10-1)28-21-9-3-8-20(19(21)16-26-28)25-15-18-7-5-13-27(18)17-6-4-11-23-14-17/h1-2,4-7,10-14,16,20,25H,3,8-9,15H2
• InChIKey: MHMBDBPNLXYJOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-2-yl)-N-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(pyridin-2-yl)-N-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(2-pyridinyl)-N-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-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): 0.24519536
• LogD (pH = 7.4): 2.1466112
• Log P: 3.1354053
• 摩尔折射率: 120.1232 cm^3
• 极化性: 42.45902 Å^3
• 极化表面积: 60.56 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: 6
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.43
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 5