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

• ChemBase编号: 765576
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(CCOC)C)C(=O)N1CCCCC1
• Canonical SMILES: COCCN(C1CCc2c(C1)c(nn2CC)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C19H32N4O2/c1-4-23-17-9-8-15(21(2)12-13-25-3)14-16(17)18(20-23)19(24)22-10-6-5-7-11-22/h15H,4-14H2,1-3H3
• InChIKey: SGKJNIRCMPOJHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(2-methoxyethyl)-N-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-(2-methoxyethyl)-N-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-(2-methoxyethyl)-N-methyl-3-(1-piperidinylcarbonyl)-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): -1.1567783
• LogD (pH = 7.4): 0.57845527
• Log P: 1.7835231
• 摩尔折射率: 112.3053 cm^3
• 极化性: 38.13196 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.79
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4