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

• ChemBase编号: 374704
• 分子式: C18H31N7
• 平均质量: 345.48564
• 单一同位素质量: 345.26409403
• SMILES: c1(n(c(nn1)CC1CCNCC1)C)CN(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(Cc1nnc(n1C)CC1CCNCC1)C
• InChI: InChI=1S/C18H31N7/c1-4-5-15-11-16(21-20-15)12-24(2)13-18-23-22-17(25(18)3)10-14-6-8-19-9-7-14/h11,14,19H,4-10,12-13H2,1-3H3,(H,20,21)
• InChIKey: KCCHLZWWOGWEDC-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})[(5-propyl-1H-pyrazol-3-yl)methyl]amine
• IUPAC传统名: methyl({[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl})[(5-propyl-1H-pyrazol-3-yl)methyl]amine
• 别名: N-methyl-1-[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]-N-[(5-propyl-1H-pyrazol-3-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.405393
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5113459
• LogD (pH = 7.4): -1.951454
• Log P: 0.8245889
• 摩尔折射率: 103.4953 cm^3
• 极化性: 38.687134 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.3
• LOG S: -2.27
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 8