N-(2,2-diphenylethyl)-1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 600963
• 分子式: C28H34N4O
• 平均质量: 442.59576
• 单一同位素质量: 442.27326173
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC(c1ccccc1)c1ccccc1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCC(c1ccccc1)c1ccccc1)CC2)C)N1CCCCC1
• InChI: InChI=1S/C28H34N4O/c1-31-26-16-15-23(19-24(26)27(30-31)28(33)32-17-9-4-10-18-32)29-20-25(21-11-5-2-6-12-21)22-13-7-3-8-14-22/h2-3,5-8,11-14,23,25,29H,4,9-10,15-20H2,1H3
• InChIKey: UITYMLZHOLTANQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-diphenylethyl)-1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(2,2-diphenylethyl)-1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(2,2-diphenylethyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3860323
• LogD (pH = 7.4): 2.1232743
• Log P: 4.602554
• 摩尔折射率: 145.1527 cm^3
• 极化性: 51.03334 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -6.79
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6