3-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(1-propyl-1H-1,3-benzodiazol-5-yl)urea

• ChemBase编号: 571291
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1n(c(c(c1C)CCNC(=O)Nc1cc2ncn(c2cc1)CCC)C)CC
• Canonical SMILES: CCCn1cnc2c1ccc(c2)NC(=O)NCCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C20H28N6O/c1-5-11-25-13-22-18-12-16(7-8-19(18)25)23-20(27)21-10-9-17-14(3)24-26(6-2)15(17)4/h7-8,12-13H,5-6,9-11H2,1-4H3,(H2,21,23,27)
• InChIKey: RIJOIGKJJRYTKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(1-propyl-1H-1,3-benzodiazol-5-yl)urea
• IUPAC传统名: 3-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1-(1-propyl-1,3-benzodiazol-5-yl)urea
• 别名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N'-(1-propyl-1H-benzimidazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.031335
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3371618
• LogD (pH = 7.4): 2.6135154
• Log P: 2.619085
• 摩尔折射率: 120.335 cm^3
• 极化性: 41.470257 Å^3
• 极化表面积: 76.77 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: 2
• Log P: 2.99
• LOG S: -4.44
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 7