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

• ChemBase编号: 771546
• 分子式: C18H28N8O
• 平均质量: 372.46792
• 单一同位素质量: 372.23860756
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(C(=O)c2cc([nH]n2)N)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1n[nH]c(c1)N)CN1CCCCC1
• InChI: InChI=1S/C18H28N8O/c1-24-16(12-25-7-3-2-4-8-25)22-23-17(24)13-6-5-9-26(11-13)18(27)14-10-15(19)21-20-14/h10,13H,2-9,11-12H2,1H3,(H3,19,20,21)
• InChIKey: GLZKOOFEJMAGOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.664782
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6305704
• LogD (pH = 7.4): -0.33875957
• Log P: -0.22000429
• 摩尔折射率: 106.3612 cm^3
• 极化性: 38.767998 Å^3
• 极化表面积: 108.96 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: 2
• Log P: -0.76
• LOG S: -2.58
• 极化表面积: 108.96 Å^2
• 可自由旋转的化学键: 4