1-ethyl-N-[(2-methoxyphenyl)methyl]-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 669026
• 分子式: C22H30N4O2S
• 平均质量: 414.5642
• 单一同位素质量: 414.20894722
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1c(OC)cccc1)C(=O)N1CCSCC1
• Canonical SMILES: COc1ccccc1CNC1CCc2c(C1)c(nn2CC)C(=O)N1CCSCC1
• InChI: InChI=1S/C22H30N4O2S/c1-3-26-19-9-8-17(23-15-16-6-4-5-7-20(16)28-2)14-18(19)21(24-26)22(27)25-10-12-29-13-11-25/h4-7,17,23H,3,8-15H2,1-2H3
• InChIKey: JYROOVIJUDHIBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(2-methoxyphenyl)methyl]-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-[(2-methoxyphenyl)methyl]-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-(2-methoxybenzyl)-3-(4-thiomorpholinylcarbonyl)-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: 1
• LogD (pH = 5.5): -0.47806436
• LogD (pH = 7.4): 1.0419441
• Log P: 2.5250452
• 摩尔折射率: 130.261 cm^3
• 极化性: 45.239212 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 2.02
• LOG S: -5.14
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4