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

• ChemBase编号: 523475
• 分子式: C20H24N4S
• 平均质量: 352.49636
• 单一同位素质量: 352.17216779
• SMILES: n1(c2c(cn1)C(NCc1sc(nc1)C)CCC2)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ncc(s1)CNC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C20H24N4S/c1-13-7-8-16(9-14(13)2)24-20-6-4-5-19(18(20)12-23-24)22-11-17-10-21-15(3)25-17/h7-10,12,19,22H,4-6,11H2,1-3H3
• InChIKey: OJYCLYVHDRUELJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6879609
• LogD (pH = 7.4): 3.4134398
• Log P: 4.0359125
• 摩尔折射率: 104.0092 cm^3
• 极化性: 39.98687 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.49
• LOG S: -5.32
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 4