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

• ChemBase编号: 359272
• 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)NCCN1CCOCC1)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)c1nn(c2c1CC(NCCN1CCOCC1)CC2)C
• InChI: InChI=1S/C22H30FN5O2/c1-27-20-7-6-18(24-8-9-28-10-12-30-13-11-28)14-19(20)21(26-27)22(29)25-15-16-2-4-17(23)5-3-16/h2-5,18,24H,6-15H2,1H3,(H,25,29)
• InChIKey: QVFCUBUJFNSPIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.272019
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4946569
• LogD (pH = 7.4): -0.24766858
• Log P: 1.6839197
• 摩尔折射率: 126.1024 cm^3
• 极化性: 43.40187 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: 2.14
• LOG S: -3.53
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 7