1-methyl-3-(1-propyl-1H-1,3-benzodiazol-5-yl)-1-[1-(pyridin-3-yl)pentyl]urea

• ChemBase编号: 795032
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: C(=O)(N(C(c1cnccc1)CCCC)C)Nc1cc2ncn(c2cc1)CCC
• Canonical SMILES: CCCCC(N(C(=O)Nc1ccc2c(c1)ncn2CCC)C)c1cccnc1
• InChI: InChI=1S/C22H29N5O/c1-4-6-9-20(17-8-7-12-23-15-17)26(3)22(28)25-18-10-11-21-19(14-18)24-16-27(21)13-5-2/h7-8,10-12,14-16,20H,4-6,9,13H2,1-3H3,(H,25,28)
• InChIKey: KBOCFMYHSUIXTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(1-propyl-1H-1,3-benzodiazol-5-yl)-1-[1-(pyridin-3-yl)pentyl]urea
• IUPAC传统名: 1-methyl-3-(1-propyl-1,3-benzodiazol-5-yl)-1-[1-(pyridin-3-yl)pentyl]urea
• 别名: N-methyl-N'-(1-propyl-1H-benzimidazol-5-yl)-N-(1-pyridin-3-ylpentyl)urea

理论计算性质

JChem

• Acid pKa: 12.853755
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7020328
• LogD (pH = 7.4): 4.0426035
• Log P: 4.0490627
• 摩尔折射率: 113.0714 cm^3
• 极化性: 44.019516 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.47
• LOG S: -3.63
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8