1-ethyl-N-(3-methylbutyl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 472813
• 分子式: C19H32N4OS
• 平均质量: 364.54858
• 单一同位素质量: 364.22968266
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCC(C)C)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCC(C)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C19H32N4OS/c1-4-23-17-6-5-15(20-8-7-14(2)3)13-16(17)18(21-23)19(24)22-9-11-25-12-10-22/h14-15,20H,4-13H2,1-3H3
• InChIKey: HISFKIXVPABNDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(3-methylbutyl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-(3-methylbutyl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-(3-methylbutyl)-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): -0.6457456
• LogD (pH = 7.4): 0.11266886
• Log P: 2.5691614
• 摩尔折射率: 117.6074 cm^3
• 极化性: 40.49483 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -4.88
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4