1-methyl-2-{1-[3-(4-methyl-1H-pyrazol-1-yl)propyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole

• ChemBase编号: 493247
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: c1(nc2c(n1C)cccc2)C1N(CCCn2ncc(c2)C)CCC1
• Canonical SMILES: Cc1cnn(c1)CCCN1CCCC1c1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H25N5/c1-15-13-20-24(14-15)12-6-11-23-10-5-9-18(23)19-21-16-7-3-4-8-17(16)22(19)2/h3-4,7-8,13-14,18H,5-6,9-12H2,1-2H3
• InChIKey: OAGPRWDOPSLWKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.23467827
• LogD (pH = 7.4): 2.0061967
• Log P: 2.9184592
• 摩尔折射率: 107.9202 cm^3
• 极化性: 38.209496 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.15
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5