3-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1-(2-methyl-1H-1,3-benzodiazol-6-yl)urea

• ChemBase编号: 726959
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1c([nH]c2c1ccc(c2)NC(=O)NCCCn1c(C2CC2)ccn1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)[nH]c(n2)C)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C18H22N6O/c1-12-21-15-6-5-14(11-16(15)22-12)23-18(25)19-8-2-10-24-17(7-9-20-24)13-3-4-13/h5-7,9,11,13H,2-4,8,10H2,1H3,(H,21,22)(H2,19,23,25)
• InChIKey: GVVROBMHNPSPJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1-(2-methyl-1H-1,3-benzodiazol-6-yl)urea
• IUPAC传统名: 3-[3-(5-cyclopropylpyrazol-1-yl)propyl]-1-(2-methyl-3H-1,3-benzodiazol-5-yl)urea
• 别名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-N'-(2-methyl-1H-benzimidazol-6-yl)urea

理论计算性质

JChem

• Acid pKa: 12.376245
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.61967385
• LogD (pH = 7.4): 1.3879541
• Log P: 1.423281
• 摩尔折射率: 108.0465 cm^3
• 极化性: 37.21916 Å^3
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.99
• LOG S: -3.37
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 6