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

• ChemBase编号: 706273
• 分子式: C19H32N4O2S
• 平均质量: 380.54798
• 单一同位素质量: 380.22459728
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCCOCC)C(=O)N1CCSCC1
• Canonical SMILES: CCOCCCNC1CCc2c(C1)c(nn2CC)C(=O)N1CCSCC1
• InChI: InChI=1S/C19H32N4O2S/c1-3-23-17-7-6-15(20-8-5-11-25-4-2)14-16(17)18(21-23)19(24)22-9-12-26-13-10-22/h15,20H,3-14H2,1-2H3
• InChIKey: UDQZNRFJTQVEGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethoxypropyl)-1-ethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(3-ethoxypropyl)-1-ethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(3-ethoxypropyl)-1-ethyl-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8690064
• LogD (pH = 7.4): -0.9305471
• Log P: 1.3280355
• 摩尔折射率: 119.8427 cm^3
• 极化性: 41.197453 Å^3
• 极化表面积: 59.39 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: 1.04
• LOG S: -4.52
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5