N-(2-methoxyethyl)-N-methyl-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 531253
• 分子式: C19H32N4O2S
• 平均质量: 380.54798
• 单一同位素质量: 380.22459728
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)N(CCOC)C)C(=O)N1CCSCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N(CCOC)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C19H32N4O2S/c1-4-7-23-17-6-5-15(21(2)8-11-25-3)14-16(17)18(20-23)19(24)22-9-12-26-13-10-22/h15H,4-14H2,1-3H3
• InChIKey: SJKQASPPKNGJGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-methyl-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(2-methoxyethyl)-N-methyl-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(2-methoxyethyl)-N-methyl-1-propyl-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: 0
• LogD (pH = 5.5): -1.1232958
• LogD (pH = 7.4): 0.6119859
• Log P: 1.8168381
• 摩尔折射率: 120.0474 cm^3
• 极化性: 41.197433 Å^3
• 极化表面积: 50.6 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: 1.35
• LOG S: -3.1
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4