1-(1H-indazol-7-yl)-3-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)urea

• ChemBase编号: 732283
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n1(c(ncc1)C)CC1(CC1)CNC(=O)Nc1c2[nH]ncc2ccc1
• Canonical SMILES: O=C(Nc1cccc2c1[nH]nc2)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C17H20N6O/c1-12-18-7-8-23(12)11-17(5-6-17)10-19-16(24)21-14-4-2-3-13-9-20-22-15(13)14/h2-4,7-9H,5-6,10-11H2,1H3,(H,20,22)(H2,19,21,24)
• InChIKey: KHXKSLMMKHAEHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-indazol-7-yl)-3-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)urea
• IUPAC传统名: 1-(1H-indazol-7-yl)-3-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)urea
• 别名: N-1H-indazol-7-yl-N'-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)urea

理论计算性质

JChem

• Acid pKa: 10.49148
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.009665584
• LogD (pH = 7.4): 0.7783477
• Log P: 1.0220492
• 摩尔折射率: 92.7132 cm^3
• 极化性: 35.463963 Å^3
• 极化表面积: 87.63 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: 3
• 质子供体: 3
• Log P: 1.03
• LOG S: -2.44
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 5