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

• ChemBase编号: 730199
• 分子式: C21H36N4O2
• 平均质量: 376.53614
• 单一同位素质量: 376.28382641
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)NCCCOCC)C(=O)NC
• Canonical SMILES: CCOCCCNC1CCc2c(C1)c(nn2CC1CCCCC1)C(=O)NC
• InChI: InChI=1S/C21H36N4O2/c1-3-27-13-7-12-23-17-10-11-19-18(14-17)20(21(26)22-2)24-25(19)15-16-8-5-4-6-9-16/h16-17,23H,3-15H2,1-2H3,(H,22,26)
• InChIKey: FMKPOIIFSWGJEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.186469
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.69639647
• LogD (pH = 7.4): 0.24181709
• Log P: 2.500676
• 摩尔折射率: 120.5823 cm^3
• 极化性: 41.810486 Å^3
• 极化表面积: 68.18 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: 2
• Log P: 3.17
• LOG S: -5.03
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7