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

• ChemBase编号: 512640
• 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)NCCOC(C)C)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCOC(C)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C19H32N4O2S/c1-4-23-17-6-5-15(20-7-10-25-14(2)3)13-16(17)18(21-23)19(24)22-8-11-26-12-9-22/h14-15,20H,4-13H2,1-3H3
• InChIKey: VEWLJEQPFDIRLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[2-(propan-2-yloxy)ethyl]-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-(2-isopropoxyethyl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-(2-isopropoxyethyl)-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): -1.3930494
• LogD (pH = 7.4): 0.008372343
• Log P: 1.6846508
• 摩尔折射率: 119.3961 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -4.48
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5