3,5-dimethyl-4-{[3-(4-methylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-(propan-2-yl)-1H-pyrazole

• ChemBase编号: 549381
• 分子式: C22H29N5
• 平均质量: 363.49916
• 单一同位素质量: 363.24229595
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1Cc2c(n[nH]c2CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1n[nH]c2c1CN(CC2)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C22H29N5/c1-14(2)27-17(5)19(16(4)25-27)12-26-11-10-21-20(13-26)22(24-23-21)18-8-6-15(3)7-9-18/h6-9,14H,10-13H2,1-5H3,(H,23,24)
• InChIKey: VBEMVOILBODGLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-4-{[3-(4-methylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-(propan-2-yl)-1H-pyrazole
• IUPAC传统名: 1-isopropyl-3,5-dimethyl-4-{[3-(4-methylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyrazole
• 别名: 5-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.425981
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8083205
• LogD (pH = 7.4): 3.4262328
• Log P: 3.7531595
• 摩尔折射率: 123.8156 cm^3
• 极化性: 43.33918 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 3.89
• LOG S: -4.16
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4