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

• ChemBase编号: 863510
• 分子式: C23H32FN5O
• 平均质量: 413.5314832
• 单一同位素质量: 413.25908889
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1cc(F)ccc1)C(=O)NCCN1CCCCC1
• Canonical SMILES: Fc1cccc(c1)CNC1CCc2c(C1)c(nn2C)C(=O)NCCN1CCCCC1
• InChI: InChI=1S/C23H32FN5O/c1-28-21-9-8-19(26-16-17-6-5-7-18(24)14-17)15-20(21)22(27-28)23(30)25-10-13-29-11-3-2-4-12-29/h5-7,14,19,26H,2-4,8-13,15-16H2,1H3,(H,25,30)
• InChIKey: MZLAAVIUUYCAHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 0.25131035
• Log P: 2.7527862
• 摩尔折射率: 129.1699 cm^3
• 极化性: 44.526894 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.278601
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8426244

Provided by Chembridge

• Log P: 3.35
• LOG S: -4.75
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2