N-methyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 473034
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: C(=O)(c1c[nH]nc1)N(Cc1c(CN2CCCC2)cccc1)C
• Canonical SMILES: CN(C(=O)c1c[nH]nc1)Cc1ccccc1CN1CCCC1
• InChI: InChI=1S/C17H22N4O/c1-20(17(22)16-10-18-19-11-16)12-14-6-2-3-7-15(14)13-21-8-4-5-9-21/h2-3,6-7,10-11H,4-5,8-9,12-13H2,1H3,(H,18,19)
• InChIKey: CVYFOMRIVKFZLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-methyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1H-pyrazole-4-carboxamide
• 别名: N-methyl-N-[2-(pyrrolidin-1-ylmethyl)benzyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.01851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5698062
• LogD (pH = 7.4): 0.0070672054
• Log P: 1.2901698
• 摩尔折射率: 89.3135 cm^3
• 极化性: 33.249493 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.12
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5