2-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl}-1-methyl-1H-1,3-benzodiazole

• ChemBase编号: 772257
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: c1(nc2c(n1C)cccc2)C1N(Cc2c(n(nc2C)CC)C)CCC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCCC1c1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C20H27N5/c1-5-25-15(3)16(14(2)22-25)13-24-12-8-11-19(24)20-21-17-9-6-7-10-18(17)23(20)4/h6-7,9-10,19H,5,8,11-13H2,1-4H3
• InChIKey: XXRWZNWYGSVPIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl}-1-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-2-yl}-1-methyl-1,3-benzodiazole
• 别名: 2-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl}-1-methyl-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.92640084
• LogD (pH = 7.4): 2.577991
• Log P: 2.9555697
• 摩尔折射率: 113.027 cm^3
• 极化性: 39.96711 Å^3
• 极化表面积: 38.88 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: 0
• Log P: 3.03
• LOG S: -3.24
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 4