1-(cyclohexylmethyl)-5-(ethylamino)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 605847
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)NCC)C(=O)NC
• Canonical SMILES: CCNC1CCc2c(C1)c(nn2CC1CCCCC1)C(=O)NC
• InChI: InChI=1S/C18H30N4O/c1-3-20-14-9-10-16-15(11-14)17(18(23)19-2)21-22(16)12-13-7-5-4-6-8-13/h13-14,20H,3-12H2,1-2H3,(H,19,23)
• InChIKey: WVMNORKCUVMJLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.18647
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7120721
• LogD (pH = 7.4): 0.20378451
• Log P: 2.4876916
• 摩尔折射率: 104.6734 cm^3
• 极化性: 35.590523 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.73
• LOG S: -4.17
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3