3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine

• ChemBase编号: 511868
• 分子式: C18H21N9
• 平均质量: 363.41964
• 单一同位素质量: 363.19199172
• SMILES: c1(n(c(nn1)C1CN(c2c3c(ncn2)[nH]cc3)CCC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1ncnc2c1cc[nH]2)Cn1cccn1
• InChI: InChI=1S/C18H21N9/c1-25-15(11-27-9-3-6-22-27)23-24-17(25)13-4-2-8-26(10-13)18-14-5-7-19-16(14)20-12-21-18/h3,5-7,9,12-13H,2,4,8,10-11H2,1H3,(H,19,20,21)
• InChIKey: VPDGWWWTXXFCGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• IUPAC传统名: 3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• 别名: 4-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-7H-pyrrolo[2,3-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 13.562584
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.36183414
• LogD (pH = 7.4): 0.9436368
• Log P: 1.1373893
• 摩尔折射率: 115.4971 cm^3
• 极化性: 38.089256 Å^3
• 极化表面积: 93.34 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: 5
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.37
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 4