5-methyl-1-propyl-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 794751
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCc1cc(CN2CCCC2)ccc1
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCc1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C20H28N4O/c1-3-9-24-16(2)19(14-22-24)20(25)21-13-17-7-6-8-18(12-17)15-23-10-4-5-11-23/h6-8,12,14H,3-5,9-11,13,15H2,1-2H3,(H,21,25)
• InChIKey: LBPVVCUGHZIHEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-propyl-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-1-propyl-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrazole-4-carboxamide
• 别名: 5-methyl-1-propyl-N-[3-(1-pyrrolidinylmethyl)benzyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.736725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.68956715
• LogD (pH = 7.4): 0.75685966
• Log P: 2.6259813
• 摩尔折射率: 114.0551 cm^3
• 极化性: 38.617115 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.08
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7