N-{3-[3-(hydroxymethyl)piperidin-1-yl]propyl}-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 500114
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCCNC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C17H30N4O2/c1-13(2)15-10-16(20(3)19-15)17(23)18-7-5-9-21-8-4-6-14(11-21)12-22/h10,13-14,22H,4-9,11-12H2,1-3H3,(H,18,23)
• InChIKey: KLMXTTUWODJUPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[3-(hydroxymethyl)piperidin-1-yl]propyl}-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{3-[3-(hydroxymethyl)piperidin-1-yl]propyl}-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-{3-[3-(hydroxymethyl)-1-piperidinyl]propyl}-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.391806
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5580935
• LogD (pH = 7.4): -0.9906707
• Log P: 0.669137
• 摩尔折射率: 103.9349 cm^3
• 极化性: 35.18118 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.36
• LOG S: -1.86
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7