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

• ChemBase编号: 753037
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1nc(ccc1)C)C(=O)N1CCCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1cccc(n1)C)C(=O)N1CCCC1
• InChI: InChI=1S/C22H31N5O/c1-3-11-27-20-10-9-17(23-15-18-8-6-7-16(2)24-18)14-19(20)21(25-27)22(28)26-12-4-5-13-26/h6-8,17,23H,3-5,9-15H2,1-2H3
• InChIKey: GPMAILYBGHQFQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methylpyridin-2-yl)methyl]-1-propyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(6-methylpyridin-2-yl)methyl]-1-propyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-[(6-methyl-2-pyridinyl)methyl]-1-propyl-3-(1-pyrrolidinylcarbonyl)-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): -0.41091323
• LogD (pH = 7.4): 1.3088139
• Log P: 2.245047
• 摩尔折射率: 122.4151 cm^3
• 极化性: 42.365562 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -5.33
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4