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

• ChemBase编号: 518032
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1CCN(CC1)CCN1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CCCC2)C)N1CCN(CC1)CCN1CCOCC1
• InChI: InChI=1S/C19H31N5O2/c1-21-17-5-3-2-4-16(17)18(20-21)19(25)24-10-8-22(9-11-24)6-7-23-12-14-26-15-13-23/h2-15H2,1H3
• InChIKey: HGHPFIJCZCSNIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{4-[2-(morpholin-4-yl)ethyl]piperazine-1-carbonyl}-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 1-methyl-3-{4-[2-(morpholin-4-yl)ethyl]piperazine-1-carbonyl}-4,5,6,7-tetrahydroindazole
• 别名: 1-methyl-3-{[4-(2-morpholin-4-ylethyl)piperazin-1-yl]carbonyl}-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.93159014
• LogD (pH = 7.4): 0.6572889
• Log P: 0.9485601
• 摩尔折射率: 114.1186 cm^3
• 极化性: 38.93844 Å^3
• 极化表面积: 53.84 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: 0
• Log P: -0.45
• LOG S: -2.76
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 4