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

• ChemBase编号: 353658
• 分子式: C20H35N5OS
• 平均质量: 393.5898
• 单一同位素质量: 393.25623177
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCN(CC)CC)C(=O)N1CCSCC1
• Canonical SMILES: CCN(CCNC1CCc2c(C1)c(nn2CC)C(=O)N1CCSCC1)CC
• InChI: InChI=1S/C20H35N5OS/c1-4-23(5-2)10-9-21-16-7-8-18-17(15-16)19(22-25(18)6-3)20(26)24-11-13-27-14-12-24/h16,21H,4-15H2,1-3H3
• InChIKey: ZMQRYVOETOIIMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-1-ethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[2-(diethylamino)ethyl]-1-ethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N,N-diethyl-N'-[1-ethyl-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: 1
• LogD (pH = 5.5): -2.9992862
• LogD (pH = 7.4): -0.58134186
• Log P: 1.6905037
• 摩尔折射率: 126.7015 cm^3
• 极化性: 43.86324 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.39
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4