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

• ChemBase编号: 843267
• 分子式: C22H21N5
• 平均质量: 355.43564
• 单一同位素质量: 355.1796957
• SMILES: n1(c2c(cn1)C(NCc1c3c(cncc3)ccc1)CCC2)c1ncccc1
• Canonical SMILES: c1ccc(nc1)n1ncc2c1CCCC2NCc1cccc2c1ccnc2
• InChI: InChI=1S/C22H21N5/c1-2-11-24-22(9-1)27-21-8-4-7-20(19(21)15-26-27)25-14-17-6-3-5-16-13-23-12-10-18(16)17/h1-3,5-6,9-13,15,20,25H,4,7-8,14H2
• InChIKey: CASUWCWXGRQFBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-(5-isoquinolinylmethyl)-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): 0.12068563
• LogD (pH = 7.4): 1.6873344
• Log P: 3.2433622
• 摩尔折射率: 106.9435 cm^3
• 极化性: 42.019444 Å^3
• 极化表面积: 55.63 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: 2.46
• LOG S: -4.42
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4