3-cyclopropyl-5-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-1H-pyrazole

• ChemBase编号: 628916
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: n1c(cc([nH]1)CN1C(c2cc(OC)ccc2)CCC1)C1CC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1Cc1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C18H23N3O/c1-22-16-5-2-4-14(10-16)18-6-3-9-21(18)12-15-11-17(20-19-15)13-7-8-13/h2,4-5,10-11,13,18H,3,6-9,12H2,1H3,(H,19,20)
• InChIKey: AIURAZHFHJRXAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-1H-pyrazole
• IUPAC传统名: 3-cyclopropyl-5-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-1H-pyrazole
• 别名: 3-cyclopropyl-5-{[2-(3-methoxyphenyl)-1-pyrrolidinyl]methyl}-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 14.449519
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9698448
• LogD (pH = 7.4): 2.653325
• Log P: 3.0823605
• 摩尔折射率: 88.4433 cm^3
• 极化性: 33.96678 Å^3
• 极化表面积: 41.15 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: 1
• Log P: 3.1
• LOG S: -3.52
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4