N-benzyl-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 744753
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1ccccc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NCc1ccccc1)C)N1CCCC1
• InChI: InChI=1S/C20H26N4O/c1-23-18-10-9-16(21-14-15-7-3-2-4-8-15)13-17(18)19(22-23)20(25)24-11-5-6-12-24/h2-4,7-8,16,21H,5-6,9-14H2,1H3
• InChIKey: OWYXVKGASMLXPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-benzyl-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-benzyl-1-methyl-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7942347
• LogD (pH = 7.4): 0.34144625
• Log P: 2.370547
• 摩尔折射率: 111.2301 cm^3
• 极化性: 37.81589 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 1.31
• LOG S: -4.3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4