1-(4-methoxyphenyl)-6,6-dimethyl-N-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 696195
• 分子式: C24H33N5O
• 平均质量: 407.55172
• 单一同位素质量: 407.2685107
• SMILES: c12c(cnn1c1ccc(cc1)OC)C(NCc1c(n(nc1)CCC)C)CC(C2)(C)C
• Canonical SMILES: CCCn1ncc(c1C)CNC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)OC
• InChI: InChI=1S/C24H33N5O/c1-6-11-28-17(2)18(15-26-28)14-25-22-12-24(3,4)13-23-21(22)16-27-29(23)19-7-9-20(30-5)10-8-19/h7-10,15-16,22,25H,6,11-14H2,1-5H3
• InChIKey: XMWZIFPOLXRMFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-6,6-dimethyl-N-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(4-methoxyphenyl)-6,6-dimethyl-N-[(5-methyl-1-propylpyrazol-4-yl)methyl]-5,7-dihydro-4H-indazol-4-amine
• 别名: 1-(4-methoxyphenyl)-6,6-dimethyl-N-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2973456
• LogD (pH = 7.4): 2.9975166
• Log P: 4.0309196
• 摩尔折射率: 133.3062 cm^3
• 极化性: 47.144817 Å^3
• 极化表面积: 56.9 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: 1
• Log P: 4.14
• LOG S: -5.63
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 4