N-[(1S,2S)-2-(benzyloxy)cyclohexyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 760292
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N[C@@H]1[C@@H](OCc2ccccc2)CCCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)N[C@H]1CCCC[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c25-21(20-16-10-4-5-11-17(16)23-24-20)22-18-12-6-7-13-19(18)26-14-15-8-2-1-3-9-15/h1-3,8-9,18-19H,4-7,10-14H2,(H,22,25)(H,23,24)/t18-,19-/m0/s1
• InChIKey: YZWKABCPECHDSI-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2S)-2-(benzyloxy)cyclohexyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[(1S,2S)-2-(benzyloxy)cyclohexyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• 别名: N-[(1S,2S)-2-(benzyloxy)cyclohexyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.037915
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0459065
• LogD (pH = 7.4): 4.04591
• Log P: 4.045911
• 摩尔折射率: 102.6017 cm^3
• 极化性: 38.903244 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 3.33
• LOG S: -4.62
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5