N-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 701331
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: n1n(c(c(c1C)CCC(=O)N(Cc1cc(ccc1)C)CC1OCCC1)C)C
• Canonical SMILES: Cc1cccc(c1)CN(C(=O)CCc1c(C)nn(c1C)C)CC1CCCO1
• InChI: InChI=1S/C22H31N3O2/c1-16-7-5-8-19(13-16)14-25(15-20-9-6-12-27-20)22(26)11-10-21-17(2)23-24(4)18(21)3/h5,7-8,13,20H,6,9-12,14-15H2,1-4H3
• InChIKey: CYZANTXJPIVUEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-(3-methylbenzyl)-N-(tetrahydro-2-furanylmethyl)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.108727
• LogD (pH = 7.4): 3.1112156
• Log P: 3.1112473
• 摩尔折射率: 120.1353 cm^3
• 极化性: 41.520435 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: 2.64
• LOG S: -4.15
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7