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

• ChemBase编号: 352270
• 分子式: C26H37N5O
• 平均质量: 435.60488
• 单一同位素质量: 435.29981083
• SMILES: c1(c2c(n(n1)C)CCC(C2)NC1CCN(Cc2ccccc2)CC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NC1CCN(CC1)Cc1ccccc1)C)N1CCCCC1
• InChI: InChI=1S/C26H37N5O/c1-29-24-11-10-22(18-23(24)25(28-29)26(32)31-14-6-3-7-15-31)27-21-12-16-30(17-13-21)19-20-8-4-2-5-9-20/h2,4-5,8-9,21-22,27H,3,6-7,10-19H2,1H3
• InChIKey: QMGCEUQQGSDEAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzylpiperidin-4-yl)-1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(1-benzylpiperidin-4-yl)-1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(1-benzyl-4-piperidinyl)-1-methyl-3-(1-piperidinylcarbonyl)-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): -2.2005405
• LogD (pH = 7.4): 0.037673548
• Log P: 2.841922
• 摩尔折射率: 141.2822 cm^3
• 极化性: 49.66818 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: 1.68
• LOG S: -4.73
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5