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

• ChemBase编号: 705151
• 分子式: C18H30N4OS
• 平均质量: 350.522
• 单一同位素质量: 350.2140326
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(CCCC)C)C(=O)N1CCSCC1
• Canonical SMILES: CCCCN(C1CCc2c(C1)c(nn2C)C(=O)N1CCSCC1)C
• InChI: InChI=1S/C18H30N4OS/c1-4-5-8-20(2)14-6-7-16-15(13-14)17(19-21(16)3)18(23)22-9-11-24-12-10-22/h14H,4-13H2,1-3H3
• InChIKey: XDFZASHPAHWKDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N,1-dimethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-butyl-N,1-dimethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-butyl-N,1-dimethyl-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: 0
• LogD (pH = 5.5): -1.0605881
• LogD (pH = 7.4): 0.27045286
• Log P: 2.3083823
• 摩尔折射率: 113.6049 cm^3
• 极化性: 38.654594 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.67
• LOG S: -3.76
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3