1-ethyl-3-(morpholine-4-carbonyl)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 676129
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1sccc1)C(=O)N1CCOCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1cccs1)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H26N4O2S/c1-2-23-17-6-5-14(20-13-15-4-3-11-26-15)12-16(17)18(21-23)19(24)22-7-9-25-10-8-22/h3-4,11,14,20H,2,5-10,12-13H2,1H3
• InChIKey: SXTQIYZOOATZFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(morpholine-4-carbonyl)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-3-(morpholine-4-carbonyl)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-3-(4-morpholinylcarbonyl)-N-(2-thienylmethyl)-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): -1.0489758
• LogD (pH = 7.4): 0.377176
• Log P: 2.0159385
• 摩尔折射率: 114.4021 cm^3
• 极化性: 39.033558 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.83
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4