N-(2-methoxyethyl)-N-methyl-3-(piperidine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 336720
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)N(CCOC)C)C(=O)N1CCCCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N(CCOC)C)C(=O)N1CCCCC1
• InChI: InChI=1S/C20H34N4O2/c1-4-10-24-18-9-8-16(22(2)13-14-26-3)15-17(18)19(21-24)20(25)23-11-6-5-7-12-23/h16H,4-15H2,1-3H3
• InChIKey: JBBSWOOJWPWSPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-methyl-3-(piperidine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(2-methoxyethyl)-N-methyl-3-(piperidine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(2-methoxyethyl)-N-methyl-3-(1-piperidinylcarbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.63410354
• LogD (pH = 7.4): 1.1011739
• Log P: 2.3060455
• 摩尔折射率: 116.8293 cm^3
• 极化性: 39.97088 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.23
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4