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

• ChemBase编号: 358602
• 分子式: C23H32ClN5O
• 平均质量: 429.98608
• 单一同位素质量: 429.22953835
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1ccc(Cl)cc1)C(=O)NCCN1CCCCC1
• Canonical SMILES: Clc1ccc(cc1)CNC1CCc2c(C1)c(nn2C)C(=O)NCCN1CCCCC1
• InChI: InChI=1S/C23H32ClN5O/c1-28-21-10-9-19(26-16-17-5-7-18(24)8-6-17)15-20(21)22(27-28)23(30)25-11-14-29-12-3-2-4-13-29/h5-8,19,26H,2-4,9-16H2,1H3,(H,25,30)
• InChIKey: HGKMMEUFWATMRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.278602
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.410772
• LogD (pH = 7.4): 0.5943527
• Log P: 3.214129
• 摩尔折射率: 133.7583 cm^3
• 极化性: 46.731667 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.92
• LOG S: -5.13
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7