N-{1-[(2-chlorophenyl)methyl]-3-methyl-1H-pyrazol-5-yl}-1-methylpiperidine-3-carboxamide

• ChemBase编号: 380106
• 分子式: C18H23ClN4O
• 平均质量: 346.85442
• 单一同位素质量: 346.15603906
• SMILES: c1(n(nc(c1)C)Cc1c(Cl)cccc1)NC(=O)C1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)C(=O)Nc1cc(nn1Cc1ccccc1Cl)C
• InChI: InChI=1S/C18H23ClN4O/c1-13-10-17(20-18(24)15-7-5-9-22(2)11-15)23(21-13)12-14-6-3-4-8-16(14)19/h3-4,6,8,10,15H,5,7,9,11-12H2,1-2H3,(H,20,24)
• InChIKey: ACTIZDUNFOZFSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-chlorophenyl)methyl]-3-methyl-1H-pyrazol-5-yl}-1-methylpiperidine-3-carboxamide
• IUPAC传统名: N-{2-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl}-1-methylpiperidine-3-carboxamide
• 别名: N-[1-(2-chlorobenzyl)-3-methyl-1H-pyrazol-5-yl]-1-methylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.39101
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.32182556
• LogD (pH = 7.4): 1.3126054
• Log P: 2.8305285
• 摩尔折射率: 108.6589 cm^3
• 极化性: 37.00995 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.58
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4