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

• ChemBase编号: 364806
• 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(Cc1occc1)C
• Canonical SMILES: CSCCCNC1CCc2c(C1)c(nn2CC)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C20H30N4O2S/c1-4-24-18-9-8-15(21-10-6-12-27-3)13-17(18)19(22-24)20(25)23(2)14-16-7-5-11-26-16/h5,7,11,15,21H,4,6,8-10,12-14H2,1-3H3
• InChIKey: GJMOQOXOMDELSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(furan-2-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-2-ylmethyl)-N-methyl-5-{[3-(methylsulfanyl)propyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-ethyl-N-(2-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): -0.80718035
• LogD (pH = 7.4): 0.1298327
• Log P: 2.3900406
• 摩尔折射率: 122.6659 cm^3
• 极化性: 42.16056 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: -4.58
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7