N-cyclopentyl-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 572278
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NC1CCCC1)C(=O)N1CCOCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NC1CCCC1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C21H34N4O2/c1-15(2)14-25-19-8-7-17(22-16-5-3-4-6-16)13-18(19)20(23-25)21(26)24-9-11-27-12-10-24/h15-17,22H,3-14H2,1-2H3
• InChIKey: WMOHOEFSVAIELB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-cyclopentyl-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-cyclopentyl-1-isobutyl-3-(4-morpholinylcarbonyl)-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): -0.5986596
• LogD (pH = 7.4): 0.097208075
• Log P: 2.6207812
• 摩尔折射率: 118.3084 cm^3
• 极化性: 41.08528 Å^3
• 极化表面积: 59.39 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: 1.74
• LOG S: -3.69
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4