1-(4,5-dimethyl-1H-1,3-benzodiazol-6-yl)-3-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}urea

• ChemBase编号: 433060
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(c(c(c2c(c1)[nH]cn2)C)C)NC(=O)NCC1(CC1)Cn1nccc1
• Canonical SMILES: O=C(Nc1cc2[nH]cnc2c(c1C)C)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C18H22N6O/c1-12-13(2)16-15(20-11-21-16)8-14(12)23-17(25)19-9-18(4-5-18)10-24-7-3-6-22-24/h3,6-8,11H,4-5,9-10H2,1-2H3,(H,20,21)(H2,19,23,25)
• InChIKey: FZJGBSNBVITNSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,5-dimethyl-1H-1,3-benzodiazol-6-yl)-3-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}urea
• IUPAC传统名: 1-(6,7-dimethyl-3H-1,3-benzodiazol-5-yl)-3-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}urea
• 别名: N-(4,5-dimethyl-1H-benzimidazol-6-yl)-N'-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}urea

理论计算性质

JChem

• Acid pKa: 12.655418
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4570503
• LogD (pH = 7.4): 2.153437
• Log P: 2.2116776
• 摩尔折射率: 108.3022 cm^3
• 极化性: 37.22265 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: 1.81
• LOG S: -3.21
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 5