methyl 4-({ethyl[2-(1H-pyrazol-1-yl)ethyl]carbamoyl}amino)-3-methylbenzoate

• ChemBase编号: 792307
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: C(=O)(Nc1c(cc(C(=O)OC)cc1)C)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1C)C(=O)OC)CCn1cccn1
• InChI: InChI=1S/C17H22N4O3/c1-4-20(10-11-21-9-5-8-18-21)17(23)19-15-7-6-14(12-13(15)2)16(22)24-3/h5-9,12H,4,10-11H2,1-3H3,(H,19,23)
• InChIKey: LDPLUWKOPFOMFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({ethyl[2-(1H-pyrazol-1-yl)ethyl]carbamoyl}amino)-3-methylbenzoate
• IUPAC传统名: methyl 4-({ethyl[2-(pyrazol-1-yl)ethyl]carbamoyl}amino)-3-methylbenzoate
• 别名: methyl 4-[({ethyl[2-(1H-pyrazol-1-yl)ethyl]amino}carbonyl)amino]-3-methylbenzoate

理论计算性质

JChem

• Acid pKa: 12.751324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4279175
• LogD (pH = 7.4): 2.4280465
• Log P: 2.42805
• 摩尔折射率: 104.1986 cm^3
• 极化性: 34.477345 Å^3
• 极化表面积: 76.46 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: 1.99
• LOG S: -3.31
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7