3-methyl-N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 495463
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCc1ccc(N2CC(CCC2)C)cc1
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCc1ccc(cc1)N1CCCC(C1)C)C
• InChI: InChI=1S/C21H30N4O/c1-4-11-25-15-20(17(3)23-25)21(26)22-13-18-7-9-19(10-8-18)24-12-5-6-16(2)14-24/h7-10,15-16H,4-6,11-14H2,1-3H3,(H,22,26)
• InChIKey: ZTDMNNNKRBEXBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-methyl-N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-1-propylpyrazole-4-carboxamide
• 别名: 3-methyl-N-[4-(3-methylpiperidin-1-yl)benzyl]-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.525894
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2042031
• LogD (pH = 7.4): 3.5278027
• Log P: 3.5339787
• 摩尔折射率: 118.4554 cm^3
• 极化性: 40.07244 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.09
• LOG S: -5.28
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6