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

• ChemBase编号: 354555
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(C(=O)c2n[nH]cc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1n[nH]cc1)CN1CCCC1
• InChI: InChI=1S/C17H25N7O/c1-22-15(12-23-8-2-3-9-23)20-21-16(22)13-5-4-10-24(11-13)17(25)14-6-7-18-19-14/h6-7,13H,2-5,8-12H2,1H3,(H,18,19)
• InChIKey: DOBOXLILPFKCGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1H-pyrazole-3-carbonyl)piperidine
• IUPAC传统名: 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1H-pyrazole-3-carbonyl)piperidine
• 别名: 3-[4-methyl-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: 10.31971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4541463
• LogD (pH = 7.4): -0.07696802
• Log P: 0.07506199
• 摩尔折射率: 97.8065 cm^3
• 极化性: 35.784294 Å^3
• 极化表面积: 82.94 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: -1.02
• LOG S: -2.14
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 4