N-(cyclobutylmethyl)-3-(3-methoxyphenyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 626644
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCC2)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C21H27N3O3/c1-26-17-8-3-7-16(11-17)20-19(12-22-23-20)21(25)24(13-15-5-2-6-15)14-18-9-4-10-27-18/h3,7-8,11-12,15,18H,2,4-6,9-10,13-14H2,1H3,(H,22,23)
• InChIKey: YVXNFIWTWJZEFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclobutylmethyl)-3-(3-methoxyphenyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(cyclobutylmethyl)-3-(3-methoxyphenyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-4-carboxamide
• 别名: N-(cyclobutylmethyl)-3-(3-methoxyphenyl)-N-(tetrahydro-2-furanylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.607642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0945346
• LogD (pH = 7.4): 3.094294
• Log P: 3.0945616
• 摩尔折射率: 104.6423 cm^3
• 极化性: 41.091022 Å^3
• 极化表面积: 67.45 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: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.43
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7