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

• ChemBase编号: 487458
• 分子式: C22H23N5
• 平均质量: 357.45152
• 单一同位素质量: 357.19534576
• SMILES: n1(c2c(cn1)C(NCc1[nH]c3c(c1C)cccc3)CCC2)c1ncccc1
• Canonical SMILES: Cc1c(CNC2CCCc3c2cnn3c2ccccn2)[nH]c2c1cccc2
• InChI: InChI=1S/C22H23N5/c1-15-16-7-2-3-8-19(16)26-20(15)14-24-18-9-6-10-21-17(18)13-25-27(21)22-11-4-5-12-23-22/h2-5,7-8,11-13,18,24,26H,6,9-10,14H2,1H3
• InChIKey: KPGJITDQUNVGSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.771168
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2420076
• LogD (pH = 7.4): 2.9327476
• Log P: 4.003742
• 摩尔折射率: 108.6554 cm^3
• 极化性: 42.374645 Å^3
• 极化表面积: 58.53 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: 2
• Log P: 3.22
• LOG S: -4.77
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 4