1-benzyl-N-ethyl-5-[(2-hydroxyethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 636053
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NCCO)C(=O)NCC
• Canonical SMILES: OCCNC1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)NCC
• InChI: InChI=1S/C19H26N4O2/c1-2-20-19(25)18-16-12-15(21-10-11-24)8-9-17(16)23(22-18)13-14-6-4-3-5-7-14/h3-7,15,21,24H,2,8-13H2,1H3,(H,20,25)
• InChIKey: PCMONGNLZXEOKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N-ethyl-5-[(2-hydroxyethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-benzyl-N-ethyl-5-[(2-hydroxyethyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-benzyl-N-ethyl-5-[(2-hydroxyethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.264667
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.691394
• LogD (pH = 7.4): -0.33725172
• Log P: 1.4077796
• 摩尔折射率: 109.8333 cm^3
• 极化性: 37.32644 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.17
• LOG S: -3.51
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6