5-{[(4-fluorophenyl)methyl]amino}-1-methyl-N-[2-(morpholin-4-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 628875
• 分子式: C22H30FN5O2
• 平均质量: 415.5043032
• 单一同位素质量: 415.23835345
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1ccc(F)cc1)C(=O)NCCN1CCOCC1
• Canonical SMILES: Fc1ccc(cc1)CNC1CCc2c(C1)c(nn2C)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C22H30FN5O2/c1-27-20-7-6-18(25-15-16-2-4-17(23)5-3-16)14-19(20)21(26-27)22(29)24-8-9-28-10-12-30-13-11-28/h2-5,18,25H,6-15H2,1H3,(H,24,29)
• InChIKey: OEWYYMWYIODYHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(4-fluorophenyl)methyl]amino}-1-methyl-N-[2-(morpholin-4-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-{[(4-fluorophenyl)methyl]amino}-1-methyl-N-[2-(morpholin-4-yl)ethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(4-fluorobenzyl)amino]-1-methyl-N-[2-(4-morpholinyl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.278601
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9462633
• LogD (pH = 7.4): -0.1772246
• Log P: 1.6839197
• 摩尔折射率: 126.1024 cm^3
• 极化性: 43.401936 Å^3
• 极化表面积: 71.42 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: 6
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.61
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 7