4-{1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}-2-[4-(1H-pyrazol-5-yl)phenyl]pyridine

• ChemBase编号: 465124
• 分子式: C23H24N6
• 平均质量: 384.47686
• 单一同位素质量: 384.2062448
• SMILES: c1([nH]nc(c1)C)CN1CC(c2cc(ncc2)c2ccc(c3[nH]ncc3)cc2)CC1
• Canonical SMILES: Cc1n[nH]c(c1)CN1CCC(C1)c1ccnc(c1)c1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C23H24N6/c1-16-12-21(27-26-16)15-29-11-8-20(14-29)19-6-9-24-23(13-19)18-4-2-17(3-5-18)22-7-10-25-28-22/h2-7,9-10,12-13,20H,8,11,14-15H2,1H3,(H,25,28)(H,26,27)
• InChIKey: PMDMEPFUQNSGLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}-2-[4-(1H-pyrazol-5-yl)phenyl]pyridine
• IUPAC传统名: 4-{1-[(5-methyl-2H-pyrazol-3-yl)methyl]pyrrolidin-3-yl}-2-[4-(2H-pyrazol-3-yl)phenyl]pyridine
• 别名: 4-{1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}-2-[4-(1H-pyrazol-5-yl)phenyl]pyridine

理论计算性质

JChem

• Acid pKa: 11.937537
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.039521605
• LogD (pH = 7.4): 1.7403936
• Log P: 2.8615859
• 摩尔折射率: 116.1731 cm^3
• 极化性: 46.305443 Å^3
• 极化表面积: 73.49 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: 2.43
• LOG S: -3.07
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 5