ethyl 4-{[(butan-2-yl)(cyclopentyl)amino]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 348935
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN(C1CCCC1)C(CC)C
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN(C1CCCC1)C(CC)C
• InChI: InChI=1S/C16H27N3O2/c1-4-12(3)19(14-8-6-7-9-14)11-13-10-17-18-15(13)16(20)21-5-2/h10,12,14H,4-9,11H2,1-3H3,(H,17,18)
• InChIKey: SETKBYYAZHHKFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[(butan-2-yl)(cyclopentyl)amino]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-{[cyclopentyl(sec-butyl)amino]methyl}-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-{[sec-butyl(cyclopentyl)amino]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 10.007281
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.22975406
• LogD (pH = 7.4): 1.8355592
• Log P: 3.0839643
• 摩尔折射率: 84.7946 cm^3
• 极化性: 32.622265 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.82
• LOG S: -3.59
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 8