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

• ChemBase编号: 756168
• 分子式: C22H30N4OS
• 平均质量: 398.5648
• 单一同位素质量: 398.2140326
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1c(C)cccc1)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccccc1C)C(=O)N1CCSCC1
• InChI: InChI=1S/C22H30N4OS/c1-3-26-20-9-8-18(23-15-17-7-5-4-6-16(17)2)14-19(20)21(24-26)22(27)25-10-12-28-13-11-25/h4-7,18,23H,3,8-15H2,1-2H3
• InChIKey: RFBTZVYAXXNPOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(2-methylphenyl)methyl]-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-[(2-methylphenyl)methyl]-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-(2-methylbenzyl)-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.021901645
• LogD (pH = 7.4): 1.1099696
• Log P: 3.196138
• 摩尔折射率: 128.839 cm^3
• 极化性: 44.48452 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -5.42
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4