1-(2,3-dimethylphenyl)-N-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 570838
• 分子式: C27H31N5O
• 平均质量: 441.56794
• 单一同位素质量: 441.25286064
• SMILES: n1(c2c(cn1)C(NCc1cc(Cn3nccc3)c(cc1)OC)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CNC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C27H31N5O/c1-19-7-4-9-25(20(19)2)32-26-10-5-8-24(23(26)17-30-32)28-16-21-11-12-27(33-3)22(15-21)18-31-14-6-13-29-31/h4,6-7,9,11-15,17,24,28H,5,8,10,16,18H2,1-3H3
• InChIKey: SFDIBBSIRICWBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylphenyl)-N-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(2,3-dimethylphenyl)-N-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(2,3-dimethylphenyl)-N-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-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): 2.2230017
• LogD (pH = 7.4): 3.846437
• Log P: 5.1162777
• 摩尔折射率: 144.5552 cm^3
• 极化性: 51.15309 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.21
• LOG S: -6.49
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 6