methyl 1-({[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]carbamoyl}methyl)-1H-pyrazole-3-carboxylate

• ChemBase编号: 385253
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(nn(CC(=O)Nc2n(ncc2)CC2CC=CCC2)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccn(n1)CC(=O)Nc1ccnn1CC1CCC=CC1
• InChI: InChI=1S/C17H21N5O3/c1-25-17(24)14-8-10-21(20-14)12-16(23)19-15-7-9-18-22(15)11-13-5-3-2-4-6-13/h2-3,7-10,13H,4-6,11-12H2,1H3,(H,19,23)
• InChIKey: WKQRCPBTAIDEMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-({[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]carbamoyl}methyl)-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 1-({[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]carbamoyl}methyl)pyrazole-3-carboxylate
• 别名: methyl 1-(2-{[1-(3-cyclohexen-1-ylmethyl)-1H-pyrazol-5-yl]amino}-2-oxoethyl)-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 13.052258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7721542
• LogD (pH = 7.4): 1.7722292
• Log P: 1.7722311
• 摩尔折射率: 115.9949 cm^3
• 极化性: 34.750458 Å^3
• 极化表面积: 91.04 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: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.64
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 7