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

• ChemBase编号: 710379
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(Cc1occc1)C)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(Cc1ccco1)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C20H28N4O2S/c1-3-24-18-7-6-15(22(2)14-16-5-4-10-26-16)13-17(18)19(21-24)20(25)23-8-11-27-12-9-23/h4-5,10,15H,3,6-9,11-14H2,1-2H3
• InChIKey: XXOPKBHXJLQAKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(furan-2-ylmethyl)-N-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-(furan-2-ylmethyl)-N-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-(2-furylmethyl)-N-methyl-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: 0
• LogD (pH = 5.5): -0.7718114
• LogD (pH = 7.4): 0.9744766
• Log P: 2.126011
• 摩尔折射率: 121.4834 cm^3
• 极化性: 41.439102 Å^3
• 极化表面积: 54.51 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: 0
• Log P: 1.74
• LOG S: -3.72
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 4