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

• ChemBase编号: 463714
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c1(C(C2CC2)NC(=O)Nc2c3[nH]ncc3ccc2)n(ccn1)C
• Canonical SMILES: O=C(Nc1cccc2c1[nH]nc2)NC(c1nccn1C)C1CC1
• InChI: InChI=1S/C16H18N6O/c1-22-8-7-17-15(22)14(10-5-6-10)20-16(23)19-12-4-2-3-11-9-18-21-13(11)12/h2-4,7-10,14H,5-6H2,1H3,(H,18,21)(H2,19,20,23)
• InChIKey: MRPKFNAMVVSWHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.489281
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.81348175
• LogD (pH = 7.4): 1.3043493
• Log P: 1.3195277
• 摩尔折射率: 87.9879 cm^3
• 极化性: 33.617764 Å^3
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.22
• LOG S: -2.5
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 4