5-methyl-N-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 476555
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(C(=O)N(Cc2cc(ccc2)C)CC2OCCC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N(Cc1cccc(c1)C)CC1CCCO1
• InChI: InChI=1S/C21H29N3O2/c1-4-10-24-17(3)20(13-22-24)21(25)23(15-19-9-6-11-26-19)14-18-8-5-7-16(2)12-18/h5,7-8,12-13,19H,4,6,9-11,14-15H2,1-3H3
• InChIKey: CGZBRSUHHMNUNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-1-propylpyrazole-4-carboxamide
• 别名: 5-methyl-N-(3-methylbenzyl)-1-propyl-N-(tetrahydrofuran-2-ylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4344296
• LogD (pH = 7.4): 3.434473
• Log P: 3.4344735
• 摩尔折射率: 116.164 cm^3
• 极化性: 39.549355 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.62
• LOG S: -4.03
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7