1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-2-carboxamide

• ChemBase编号: 566154
• 分子式: C21H26N8O
• 平均质量: 406.48414
• 单一同位素质量: 406.22295749
• SMILES: c1(c(nn(c1)CC=C)C)CN1C(C(=O)Nc2ccc(n3nnnc3)cc2)CCCC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCCCC1C(=O)Nc1ccc(cc1)n1cnnn1)C
• InChI: InChI=1S/C21H26N8O/c1-3-11-28-14-17(16(2)24-28)13-27-12-5-4-6-20(27)21(30)23-18-7-9-19(10-8-18)29-15-22-25-26-29/h3,7-10,14-15,20H,1,4-6,11-13H2,2H3,(H,23,30)
• InChIKey: NAXCYYHXTVXBPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-N-[4-(1,2,3,4-tetrazol-1-yl)phenyl]piperidine-2-carboxamide
• 别名: 1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-[4-(1H-tetrazol-1-yl)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.15433
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7187135
• LogD (pH = 7.4): 2.074864
• Log P: 2.2171545
• 摩尔折射率: 130.4424 cm^3
• 极化性: 43.9865 Å^3
• 极化表面积: 93.76 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: 8
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.15
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 7