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

• ChemBase编号: 563293
• 分子式: C20H35N5OS
• 平均质量: 393.5898
• 单一同位素质量: 393.25623177
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(CCN(CC)CC)C)C(=O)N1CCSCC1
• Canonical SMILES: CCN(CCN(C1CCc2c(C1)c(nn2C)C(=O)N1CCSCC1)C)CC
• InChI: InChI=1S/C20H35N5OS/c1-5-24(6-2)10-9-22(3)16-7-8-18-17(15-16)19(21-23(18)4)20(26)25-11-13-27-14-12-25/h16H,5-15H2,1-4H3
• InChIKey: AZPFLINPLILZRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9311259
• LogD (pH = 7.4): -0.58680093
• Log P: 1.7167437
• 摩尔折射率: 127.2476 cm^3
• 极化性: 43.863384 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.7
• LOG S: -2.46
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4