4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1H-pyrazole-3-carbonyl)piperidine

• ChemBase编号: 653300
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: n1(c(nnc1C1CCN(C(=O)c2n[nH]cc2)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: O=C(c1cc[nH]n1)N1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1
• InChI: InChI=1S/C19H27N7O/c27-19(16-5-8-20-21-16)25-11-6-14(7-12-25)18-23-22-17(26(18)15-3-4-15)13-24-9-1-2-10-24/h5,8,14-15H,1-4,6-7,9-13H2,(H,20,21)
• InChIKey: RUMPTKITJXRAFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1H-pyrazole-3-carbonyl)piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1H-pyrazole-3-carbonyl)piperidine
• 别名: 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1H-pyrazol-3-ylcarbonyl)piperidine

理论计算性质

JChem

• Acid pKa: 10.322696
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1725608
• LogD (pH = 7.4): 0.22388461
• Log P: 0.38471907
• 摩尔折射率: 105.1717 cm^3
• 极化性: 38.734577 Å^3
• 极化表面积: 82.94 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: -1.09
• LOG S: -2.27
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 5