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

• ChemBase编号: 528049
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1n(c2c(c1CNC(=O)C1CN(C(C)C)CCC1)cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)CNC(=O)C1CCCN(C1)C(C)C
• InChI: InChI=1S/C19H28N4O/c1-4-23-18-10-6-5-9-16(18)17(21-23)12-20-19(24)15-8-7-11-22(13-15)14(2)3/h5-6,9-10,14-15H,4,7-8,11-13H2,1-3H3,(H,20,24)
• InChIKey: NWKDFVVMOISNHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-1-(propan-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[(1-ethylindazol-3-yl)methyl]-1-isopropylpiperidine-3-carboxamide
• 别名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-1-isopropyl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.1957093
• LogD (pH = 7.4): -0.015469663
• Log P: 2.2187948
• 摩尔折射率: 108.1724 cm^3
• 极化性: 38.68267 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.510868
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 2.51
• LOG S: -3.74
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3