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

• ChemBase编号: 313368
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1nc(ccc1)C)C(=O)N1CCCCCC1
• Canonical SMILES: Cc1cccc(n1)CNC1CCc2c(C1)c(nn2C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C22H31N5O/c1-16-8-7-9-18(24-16)15-23-17-10-11-20-19(14-17)21(25-26(20)2)22(28)27-12-5-3-4-6-13-27/h7-9,17,23H,3-6,10-15H2,1-2H3
• InChIKey: GLOJVUONURIAIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.40238708
• LogD (pH = 7.4): 1.317096
• Log P: 2.2548542
• 摩尔折射率: 122.3445 cm^3
• 极化性: 42.36573 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 1.43
• LOG S: -4.97
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4