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

• ChemBase编号: 591451
• 分子式: C21H25N3S
• 平均质量: 351.5083
• 单一同位素质量: 351.17691882
• SMILES: n1(c2c(cn1)C(NCc1sc(cc1)C)CCC2)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(s1)CNC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C21H25N3S/c1-14-7-9-17(11-15(14)2)24-21-6-4-5-20(19(21)13-23-24)22-12-18-10-8-16(3)25-18/h7-11,13,20,22H,4-6,12H2,1-3H3
• InChIKey: JSGUKLDPENYQBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8840177
• LogD (pH = 7.4): 4.561007
• Log P: 5.680358
• 摩尔折射率: 106.5222 cm^3
• 极化性: 40.881905 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.79
• LOG S: -5.94
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 4