1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-N-[3-(pyridin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 862225
• 分子式: C24H35N5O2
• 平均质量: 425.567
• 单一同位素质量: 425.27907539
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCCCc1ccncc1)C(=O)N1CCOCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCCCc1ccncc1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C24H35N5O2/c1-18(2)17-29-22-6-5-20(26-9-3-4-19-7-10-25-11-8-19)16-21(22)23(27-29)24(30)28-12-14-31-15-13-28/h7-8,10-11,18,20,26H,3-6,9,12-17H2,1-2H3
• InChIKey: UGXYFDSTOHEMOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-N-[3-(pyridin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-N-[3-(pyridin-4-yl)propyl]-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-isobutyl-3-(4-morpholinylcarbonyl)-N-[3-(4-pyridinyl)propyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0407281
• LogD (pH = 7.4): 0.06977233
• Log P: 2.50611
• 摩尔折射率: 133.7069 cm^3
• 极化性: 46.745327 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.25
• LOG S: -4.5
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7