5-(ethylamino)-N-[(2-fluorophenyl)methyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 413888
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC)C(=O)NCc1c(F)cccc1
• Canonical SMILES: CCNC1CCc2c(C1)c(nn2C)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C18H23FN4O/c1-3-20-13-8-9-16-14(10-13)17(22-23(16)2)18(24)21-11-12-6-4-5-7-15(12)19/h4-7,13,20H,3,8-11H2,1-2H3,(H,21,24)
• InChIKey: UESJJYLDNWUAOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.167717
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.95936507
• LogD (pH = 7.4): -0.045091618
• Log P: 2.2405834
• 摩尔折射率: 103.7574 cm^3
• 极化性: 34.533596 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: 2.19
• LOG S: -4.38
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3