3-[4-(5-chloropyridin-2-yl)piperazine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-2H-indazole

• ChemBase编号: 625928
• 分子式: C18H22ClN5O
• 平均质量: 359.85318
• 单一同位素质量: 359.15128803
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)N1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)C(=O)c1n(C)nc2c1CCCC2
• InChI: InChI=1S/C18H22ClN5O/c1-22-17(14-4-2-3-5-15(14)21-22)18(25)24-10-8-23(9-11-24)16-7-6-13(19)12-20-16/h6-7,12H,2-5,8-11H2,1H3
• InChIKey: FPRDRBZFXIZQKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(5-chloropyridin-2-yl)piperazine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-2H-indazole
• IUPAC传统名: 3-[4-(5-chloropyridin-2-yl)piperazine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydroindazole
• 别名: 3-{[4-(5-chloro-2-pyridinyl)-1-piperazinyl]carbonyl}-2-methyl-4,5,6,7-tetrahydro-2H-indazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.632053
• LogD (pH = 7.4): 2.6639163
• Log P: 2.664339
• 摩尔折射率: 110.2791 cm^3
• 极化性: 36.60246 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.79
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2