1-ethyl-N-(furan-3-ylmethyl)-N-methyl-5-{[2-(methylsulfanyl)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 729128
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCSC)C(=O)N(Cc1cocc1)C
• Canonical SMILES: CSCCNC1CCc2c(C1)c(nn2CC)C(=O)N(Cc1cocc1)C
• InChI: InChI=1S/C19H28N4O2S/c1-4-23-17-6-5-15(20-8-10-26-3)11-16(17)18(21-23)19(24)22(2)12-14-7-9-25-13-14/h7,9,13,15,20H,4-6,8,10-12H2,1-3H3
• InChIKey: IRUFMPKDAGMYNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(furan-3-ylmethyl)-N-methyl-5-{[2-(methylsulfanyl)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-ethyl-N-(furan-3-ylmethyl)-N-methyl-5-{[2-(methylsulfanyl)ethyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-ethyl-N-(3-furylmethyl)-N-methyl-5-{[2-(methylthio)ethyl]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): -0.8947586
• LogD (pH = 7.4): 0.30853528
• Log P: 2.2541723
• 摩尔折射率: 118.077 cm^3
• 极化性: 40.321896 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.73
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6