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

• ChemBase编号: 783281
• 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)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C21H27N3O3/c1-26-20-10-3-2-9-19(20)24-14-17(12-22-24)21(25)23(13-16-6-4-7-16)15-18-8-5-11-27-18/h2-3,9-10,12,14,16,18H,4-8,11,13,15H2,1H3
• InChIKey: BYMQIYGUGWLMFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8431153
• LogD (pH = 7.4): 2.8431203
• Log P: 2.8431203
• 摩尔折射率: 104.5524 cm^3
• 极化性: 40.414944 Å^3
• 极化表面积: 56.59 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: 0
• Log P: 2.58
• LOG S: -4.1
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7