N-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 692786
• 分子式: C23H24N6
• 平均质量: 384.47686
• 单一同位素质量: 384.2062448
• SMILES: n1(c2c(cn1)C(NCc1n(c3cc(ccc3)C)ccn1)CCC2)c1ncccc1
• Canonical SMILES: Cc1cccc(c1)n1ccnc1CNC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C23H24N6/c1-17-6-4-7-18(14-17)28-13-12-25-23(28)16-26-20-8-5-9-21-19(20)15-27-29(21)22-10-2-3-11-24-22/h2-4,6-7,10-15,20,26H,5,8-9,16H2,1H3
• InChIKey: MPTDINOOTDBYSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-{[1-(3-methylphenyl)imidazol-2-yl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-1-(2-pyridinyl)-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): 2.1791606
• LogD (pH = 7.4): 3.6137753
• Log P: 3.8213103
• 摩尔折射率: 124.9668 cm^3
• 极化性: 44.226162 Å^3
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.02
• LOG S: -5.3
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 5