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

• ChemBase编号: 485624
• 分子式: C23H32N4OS
• 平均质量: 412.59138
• 单一同位素质量: 412.22968266
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(Cc1ccccc1)CC)C(=O)N1CCSCC1
• Canonical SMILES: CCN(C1CCc2c(C1)c(nn2CC)C(=O)N1CCSCC1)Cc1ccccc1
• InChI: InChI=1S/C23H32N4OS/c1-3-25(17-18-8-6-5-7-9-18)19-10-11-21-20(16-19)22(24-27(21)4-2)23(28)26-12-14-29-15-13-26/h5-9,19H,3-4,10-17H2,1-2H3
• InChIKey: GFJZWIPANSKTMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N,1-diethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-benzyl-N,1-diethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-benzyl-N,1-diethyl-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): 0.040797517
• LogD (pH = 7.4): 1.3360234
• Log P: 3.4225724
• 摩尔折射率: 133.8411 cm^3
• 极化性: 46.40445 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: 3.1
• LOG S: -4.22
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4