1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 696205
• 分子式: C21H35N7
• 平均质量: 385.5495
• 单一同位素质量: 385.29539416
• SMILES: n1(c(nnc1C1CCN(Cc2n[nH]c(c2)C(C)(C)C)CC1)CN1CCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1n[nH]c(c1)C(C)(C)C)CN1CCCC1
• InChI: InChI=1S/C21H35N7/c1-21(2,3)18-13-17(22-23-18)14-28-11-7-16(8-12-28)20-25-24-19(26(20)4)15-27-9-5-6-10-27/h13,16H,5-12,14-15H2,1-4H3,(H,22,23)
• InChIKey: UFKIUFDFQJOAED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• Acid pKa: 13.915063
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4814812
• LogD (pH = 7.4): 1.3674585
• Log P: 1.7232379
• 摩尔折射率: 116.0246 cm^3
• 极化性: 43.48205 Å^3
• 极化表面积: 65.87 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: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -2.83
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 6