4-{4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidine

• ChemBase编号: 429600
• 分子式: C19H31N7
• 平均质量: 357.49634
• 单一同位素质量: 357.26409403
• SMILES: n1n(cc(n1)CN1C(CCC1)(C)C)C1CCN(Cc2[nH]nc(c2)C)CC1
• Canonical SMILES: Cc1n[nH]c(c1)CN1CCC(CC1)n1nnc(c1)CN1CCCC1(C)C
• InChI: InChI=1S/C19H31N7/c1-15-11-16(21-20-15)12-24-9-5-18(6-10-24)26-14-17(22-23-26)13-25-8-4-7-19(25,2)3/h11,14,18H,4-10,12-13H2,1-3H3,(H,20,21)
• InChIKey: UXDAFMNHJGGSPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidine
• IUPAC传统名: 4-{4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1,2,3-triazol-1-yl}-1-[(5-methyl-2H-pyrazol-3-yl)methyl]piperidine
• 别名: 4-{4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.609177
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0202508
• LogD (pH = 7.4): 0.34061438
• Log P: 1.2528824
• 摩尔折射率: 116.157 cm^3
• 极化性: 39.87248 Å^3
• 极化表面积: 65.87 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: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -1.81
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 5