1-(4-cyano-2-ethylphenyl)-3-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}urea

• ChemBase编号: 328866
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: C1(CC1)(Cn1nccc1)CNC(=O)Nc1c(cc(C#N)cc1)CC
• Canonical SMILES: CCc1cc(C#N)ccc1NC(=O)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C18H21N5O/c1-2-15-10-14(11-19)4-5-16(15)22-17(24)20-12-18(6-7-18)13-23-9-3-8-21-23/h3-5,8-10H,2,6-7,12-13H2,1H3,(H2,20,22,24)
• InChIKey: LNRDAJNUDRQISW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyano-2-ethylphenyl)-3-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}urea
• IUPAC传统名: 1-(4-cyano-2-ethylphenyl)-3-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}urea
• 别名: N-(4-cyano-2-ethylphenyl)-N'-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.385242
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7125285
• LogD (pH = 7.4): 2.7126608
• Log P: 2.712663
• 摩尔折射率: 104.6731 cm^3
• 极化性: 34.820694 Å^3
• 极化表面积: 82.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.65
• LOG S: -4.09
• 极化表面积: 82.74 Å^2
• 可自由旋转的化学键: 6