1-methyl-4-{[3-(pentan-3-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-5-phenyl-1H-pyrazole

• ChemBase编号: 405118
• 分子式: C22H29N5
• 平均质量: 363.49916
• 单一同位素质量: 363.24229595
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(n(nc1)C)c1ccccc1)C(CC)CC
• Canonical SMILES: CCC(c1n[nH]c2c1CN(CC2)Cc1cnn(c1c1ccccc1)C)CC
• InChI: InChI=1S/C22H29N5/c1-4-16(5-2)21-19-15-27(12-11-20(19)24-25-21)14-18-13-23-26(3)22(18)17-9-7-6-8-10-17/h6-10,13,16H,4-5,11-12,14-15H2,1-3H3,(H,24,25)
• InChIKey: XXVPDNMNPNUUQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[3-(pentan-3-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-5-phenyl-1H-pyrazole
• IUPAC传统名: 1-methyl-4-{[3-(pentan-3-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-5-phenylpyrazole
• 别名: 3-(1-ethylpropyl)-5-[(1-methyl-5-phenyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.699529
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0411532
• LogD (pH = 7.4): 3.634301
• Log P: 3.933604
• 摩尔折射率: 123.1102 cm^3
• 极化性: 43.49517 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.07
• LOG S: -4.32
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6