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

• ChemBase编号: 460308
• 分子式: C25H35N5O
• 平均质量: 421.5783
• 单一同位素质量: 421.28416077
• SMILES: c1(c2c(n(n1)C)CCC(C2)NC1CCN(Cc2ccccc2)CC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NC1CCN(CC1)Cc1ccccc1)C)N1CCCC1
• InChI: InChI=1S/C25H35N5O/c1-28-23-10-9-21(17-22(23)24(27-28)25(31)30-13-5-6-14-30)26-20-11-15-29(16-12-20)18-19-7-3-2-4-8-19/h2-4,7-8,20-21,26H,5-6,9-18H2,1H3
• InChIKey: WBHOOBSGHBTAHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzylpiperidin-4-yl)-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(1-benzylpiperidin-4-yl)-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(1-benzyl-4-piperidinyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6451092
• LogD (pH = 7.4): -0.4068951
• Log P: 2.3973532
• 摩尔折射率: 136.6812 cm^3
• 极化性: 47.82505 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -4.44
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5