2-(3-methyl-4-{[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 818646
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(nc2c([nH]1)cccc2C)C1N(Cc2c(nn(c2)CCO)C)CCC1
• Canonical SMILES: OCCn1nc(c(c1)CN1CCCC1c1nc2c([nH]1)cccc2C)C
• InChI: InChI=1S/C19H25N5O/c1-13-5-3-6-16-18(13)21-19(20-16)17-7-4-8-23(17)11-15-12-24(9-10-25)22-14(15)2/h3,5-6,12,17,25H,4,7-11H2,1-2H3,(H,20,21)
• InChIKey: STPDNEVLSZVWHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-4-{[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(3-methyl-4-{[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}pyrazol-1-yl)ethanol
• 别名: 2-(3-methyl-4-{[2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl}-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 11.914017
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.40198514
• LogD (pH = 7.4): 1.8231678
• Log P: 1.9988437
• 摩尔折射率: 109.5655 cm^3
• 极化性: 38.800365 Å^3
• 极化表面积: 69.97 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: 4
• 质子供体: 2
• Log P: 1.38
• LOG S: -1.85
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 5