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

• ChemBase编号: 842590
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCCSC)C(=O)N(Cc1occc1)C
• Canonical SMILES: CSCCCNC1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C19H28N4O2S/c1-22(13-15-6-4-10-25-15)19(24)18-16-12-14(20-9-5-11-26-3)7-8-17(16)23(2)21-18/h4,6,10,14,20H,5,7-9,11-13H2,1-3H3
• InChIKey: QETHADNEZRTGCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N,1-dimethyl-5-{[3-(methylsulfanyl)propyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N,1-dimethyl-5-{[3-(methylsulfanyl)propyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-(2-furylmethyl)-N,1-dimethyl-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): -1.1641436
• LogD (pH = 7.4): -0.22838819
• Log P: 2.0332327
• 摩尔折射率: 117.9173 cm^3
• 极化性: 40.32242 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: 1.27
• LOG S: -4.26
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7