N-cyclopropyl-3-[4-({[(5-methyl-1H-imidazol-4-yl)methyl]carbamoyl}amino)phenyl]propanamide

• ChemBase编号: 666661
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(nc[nH]c1C)CNC(=O)Nc1ccc(CCC(=O)NC2CC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)CCC(=O)NC1CC1)NCc1nc[nH]c1C
• InChI: InChI=1S/C18H23N5O2/c1-12-16(21-11-20-12)10-19-18(25)23-15-5-2-13(3-6-15)4-9-17(24)22-14-7-8-14/h2-3,5-6,11,14H,4,7-10H2,1H3,(H,20,21)(H,22,24)(H2,19,23,25)
• InChIKey: WYLPAWOGFDPKMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[4-({[(5-methyl-1H-imidazol-4-yl)methyl]carbamoyl}amino)phenyl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[4-({[(5-methyl-1H-imidazol-4-yl)methyl]carbamoyl}amino)phenyl]propanamide
• 别名: N-cyclopropyl-3-{4-[({[(5-methyl-1H-imidazol-4-yl)methyl]amino}carbonyl)amino]phenyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.109136
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 0.06698274
• LogD (pH = 7.4): 0.862348
• Log P: 0.952738
• 摩尔折射率: 96.528 cm^3
• 极化性: 36.05536 Å^3
• 极化表面积: 98.91 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: 3
• 质子供体: 4
• Log P: 0.19
• LOG S: -3.16
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 7