1-methyl-N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]piperidine-3-carboxamide

• ChemBase编号: 408028
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)C)NC(=O)C1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)C(=O)Nc1nn(c2c1c(ccc2)OC(C)C)C
• InChI: InChI=1S/C18H26N4O2/c1-12(2)24-15-9-5-8-14-16(15)17(20-22(14)4)19-18(23)13-7-6-10-21(3)11-13/h5,8-9,12-13H,6-7,10-11H2,1-4H3,(H,19,20,23)
• InChIKey: CQFYBDLMLYACEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(4-isopropoxy-1-methylindazol-3-yl)-1-methylpiperidine-3-carboxamide
• 别名: N-(4-isopropoxy-1-methyl-1H-indazol-3-yl)-1-methylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.247577
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.66521806
• LogD (pH = 7.4): 0.9502655
• Log P: 2.5103967
• 摩尔折射率: 107.6685 cm^3
• 极化性: 37.49371 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.57
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4