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

• ChemBase编号: 636782
• 分子式: C22H22ClN5
• 平均质量: 391.89658
• 单一同位素质量: 391.15637341
• SMILES: n1(c2c(cn1)C(NCc1[nH]c3c(c1C)cccc3Cl)CCC2)c1ncccc1
• Canonical SMILES: Clc1cccc2c1[nH]c(c2C)CNC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C22H22ClN5/c1-14-15-6-4-7-17(23)22(15)27-19(14)13-25-18-8-5-9-20-16(18)12-26-28(20)21-10-2-3-11-24-21/h2-4,6-7,10-12,18,25,27H,5,8-9,13H2,1H3
• InChIKey: PTJDIZYHVQRJSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-chloro-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-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-[(7-chloro-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: 15.68016
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8465997
• LogD (pH = 7.4): 3.5375369
• Log P: 4.607787
• 摩尔折射率: 113.4602 cm^3
• 极化性: 44.214073 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: 4.1
• LOG S: -5.54
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 4