1-ethyl-N-(furan-3-ylmethyl)-N-methyl-5-{[3-(methylsulfanyl)propyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 551497
• 分子式: C20H30N4O2S
• 平均质量: 390.5428
• 单一同位素质量: 390.20894722
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCCSC)C(=O)N(Cc1cocc1)C
• Canonical SMILES: CSCCCNC1CCc2c(C1)c(nn2CC)C(=O)N(Cc1cocc1)C
• InChI: InChI=1S/C20H30N4O2S/c1-4-24-18-7-6-16(21-9-5-11-27-3)12-17(18)19(22-24)20(25)23(2)13-15-8-10-26-14-15/h8,10,14,16,21H,4-7,9,11-13H2,1-3H3
• InChIKey: RYIQNTJAQLFOCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(furan-3-ylmethyl)-N-methyl-5-{[3-(methylsulfanyl)propyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-ethyl-N-(furan-3-ylmethyl)-N-methyl-5-{[3-(methylsulfanyl)propyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-ethyl-N-(3-furylmethyl)-N-methyl-5-{[3-(methylthio)propyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.727183
• LogD (pH = 7.4): 0.20981786
• Log P: 2.4700396
• 摩尔折射率: 122.7884 cm^3
• 极化性: 42.159794 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -4.13
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7