1-(3-cyanophenyl)-3-({1-[(4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}methyl)urea

• ChemBase编号: 558689
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(c(nc[nH]1)C)CN1CC(CNC(=O)Nc2cc(C#N)ccc2)CC1
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)NCC1CCN(C1)Cc1[nH]cnc1C
• InChI: InChI=1S/C18H22N6O/c1-13-17(22-12-21-13)11-24-6-5-15(10-24)9-20-18(25)23-16-4-2-3-14(7-16)8-19/h2-4,7,12,15H,5-6,9-11H2,1H3,(H,21,22)(H2,20,23,25)
• InChIKey: HDWNLYHXSBWUMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyanophenyl)-3-({1-[(4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}methyl)urea
• IUPAC传统名: 1-(3-cyanophenyl)-3-({1-[(5-methyl-3H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)urea
• 别名: N-(3-cyanophenyl)-N'-({1-[(4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}methyl)urea

理论计算性质

JChem

• Acid pKa: 13.152005
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.0107157
• LogD (pH = 7.4): -0.14485076
• Log P: 0.69895226
• 摩尔折射率: 97.8217 cm^3
• 极化性: 36.35442 Å^3
• 极化表面积: 96.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.16
• LOG S: -2.92
• 极化表面积: 96.84 Å^2
• 可自由旋转的化学键: 5