1-methyl-2-[1-(3-propyl-1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole

• ChemBase编号: 600102
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(nc2c(n1C)cccc2)C1N(C(=O)c2c(n[nH]c2)CCC)CCC1
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCCC1c1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H23N5O/c1-3-7-14-13(12-20-22-14)19(25)24-11-6-10-17(24)18-21-15-8-4-5-9-16(15)23(18)2/h4-5,8-9,12,17H,3,6-7,10-11H2,1-2H3,(H,20,22)
• InChIKey: RPIJROLTLUCWCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-[1-(3-propyl-1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-2-[1-(3-propyl-1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]-1,3-benzodiazole
• 别名: 1-methyl-2-{1-[(3-propyl-1H-pyrazol-4-yl)carbonyl]-2-pyrrolidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.408606
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6972532
• LogD (pH = 7.4): 2.77607
• Log P: 2.7772245
• 摩尔折射率: 97.4697 cm^3
• 极化性: 37.72507 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.59
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4