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

• ChemBase编号: 349004
• 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)N(CCCC)C)C(=O)N1CCSCC1
• Canonical SMILES: CCCCN(C1CCc2c(C1)c(nn2CC)C(=O)N1CCSCC1)C
• InChI: InChI=1S/C19H32N4OS/c1-4-6-9-21(3)15-7-8-17-16(14-15)18(20-23(17)5-2)19(24)22-10-12-25-13-11-22/h15H,4-14H2,1-3H3
• InChIKey: ZCNQHPAVIVMNAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-1-ethyl-N-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-butyl-1-ethyl-N-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-butyl-1-ethyl-N-methyl-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): -0.7030759
• LogD (pH = 7.4): 0.62982017
• Log P: 2.6651902
• 摩尔折射率: 118.3535 cm^3
• 极化性: 40.494823 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.2
• LOG S: -4.01
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3