1-cyclopropyl-3-(1-propyl-1H-1,3-benzodiazol-5-yl)-1-(1,3-thiazol-2-ylmethyl)urea

• ChemBase编号: 747731
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: C(=O)(N(C1CC1)Cc1nccs1)Nc1cc2ncn(c2cc1)CCC
• Canonical SMILES: CCCn1cnc2c1ccc(c2)NC(=O)N(C1CC1)Cc1nccs1
• InChI: InChI=1S/C18H21N5OS/c1-2-8-22-12-20-15-10-13(3-6-16(15)22)21-18(24)23(14-4-5-14)11-17-19-7-9-25-17/h3,6-7,9-10,12,14H,2,4-5,8,11H2,1H3,(H,21,24)
• InChIKey: TZICPPAILFJBEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-3-(1-propyl-1H-1,3-benzodiazol-5-yl)-1-(1,3-thiazol-2-ylmethyl)urea
• IUPAC传统名: 1-cyclopropyl-3-(1-propyl-1,3-benzodiazol-5-yl)-1-(1,3-thiazol-2-ylmethyl)urea
• 别名: N-cyclopropyl-N'-(1-propyl-1H-benzimidazol-5-yl)-N-(1,3-thiazol-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.820387
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3575327
• LogD (pH = 7.4): 2.6305199
• Log P: 2.6360242
• 摩尔折射率: 98.8301 cm^3
• 极化性: 38.265625 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 2.66
• LOG S: -4.06
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6