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

• ChemBase编号: 740969
• 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)NCc1occc1)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccco1)C(=O)N1CCSCC1
• InChI: InChI=1S/C19H26N4O2S/c1-2-23-17-6-5-14(20-13-15-4-3-9-25-15)12-16(17)18(21-23)19(24)22-7-10-26-11-8-22/h3-4,9,14,20H,2,5-8,10-13H2,1H3
• InChIKey: XCWHTZZHWYLQAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(furan-2-ylmethyl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-(furan-2-ylmethyl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-(2-furylmethyl)-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8595636
• LogD (pH = 7.4): 0.86807376
• Log P: 1.7429631
• 摩尔折射率: 116.1887 cm^3
• 极化性: 39.60179 Å^3
• 极化表面积: 63.3 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: 1.28
• LOG S: -4.18
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 4