methyl({[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl})[2-(1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 764403
• 分子式: C16H27N7
• 平均质量: 317.43248
• 单一同位素质量: 317.2327939
• SMILES: c1(n(c(nn1)CC1CCNCC1)C)CN(CCc1c[nH]nc1)C
• Canonical SMILES: CN(Cc1nnc(n1C)CC1CCNCC1)CCc1c[nH]nc1
• InChI: InChI=1S/C16H27N7/c1-22(8-5-14-10-18-19-11-14)12-16-21-20-15(23(16)2)9-13-3-6-17-7-4-13/h10-11,13,17H,3-9,12H2,1-2H3,(H,18,19)
• InChIKey: KVKMEILPEHIZGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl})[2-(1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: methyl({[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl})[2-(1H-pyrazol-4-yl)ethyl]amine
• 别名: N-methyl-N-{[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}-2-(1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 15.517538
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.8476253
• LogD (pH = 7.4): -3.04677
• Log P: -0.13487417
• 摩尔折射率: 94.4978 cm^3
• 极化性: 35.00957 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.93
• LOG S: -1.02
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 7