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

• ChemBase编号: 653581
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)NCCO)C(=O)NC
• Canonical SMILES: OCCNC1CCc2c(C1)c(nn2CC1CCCCC1)C(=O)NC
• InChI: InChI=1S/C18H30N4O2/c1-19-18(24)17-15-11-14(20-9-10-23)7-8-16(15)22(21-17)12-13-5-3-2-4-6-13/h13-14,20,23H,2-12H2,1H3,(H,19,24)
• InChIKey: WAXNFBUMHRDBIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.170075
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6590861
• LogD (pH = 7.4): -0.30661067
• Log P: 1.4407817
• 摩尔折射率: 106.2171 cm^3
• 极化性: 36.222366 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.73
• LOG S: -3.44
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6