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

• ChemBase编号: 508976
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCNC(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C17H30N4O2/c1-13(2)9-15-10-16(20(3)19-15)17(23)18-6-8-21-7-4-5-14(11-21)12-22/h10,13-14,22H,4-9,11-12H2,1-3H3,(H,18,23)
• InChIKey: LKLZNPFYKFFETB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.38456
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.669085
• LogD (pH = 7.4): 0.09509215
• Log P: 0.7977787
• 摩尔折射率: 103.6446 cm^3
• 极化性: 35.181435 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: 0.14
• LOG S: -2.98
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7