1-(3,4-dimethylphenyl)-N-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 620234
• 分子式: C27H29N5O
• 平均质量: 439.55206
• 单一同位素质量: 439.23721057
• SMILES: n1(c2c(cn1)C(NCc1cnc(nc1)c1ccc(cc1)OC)CCC2)c1cc(c(cc1)C)C
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CNC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C27H29N5O/c1-18-7-10-22(13-19(18)2)32-26-6-4-5-25(24(26)17-31-32)28-14-20-15-29-27(30-16-20)21-8-11-23(33-3)12-9-21/h7-13,15-17,25,28H,4-6,14H2,1-3H3
• InChIKey: ZHOOOYBVJITEQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dimethylphenyl)-N-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(3,4-dimethylphenyl)-N-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(3,4-dimethylphenyl)-N-{[2-(4-methoxyphenyl)-5-pyrimidinyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• Log P: 5.108525
• 摩尔折射率: 143.1146 cm^3
• 极化性: 51.49376 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5905564
• LogD (pH = 7.4): 4.344887

Provided by Chembridge

• Log P: 4.1
• LOG S: -6.29
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1