N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 755817
• 分子式: C19H22N8O
• 平均质量: 378.43098
• 单一同位素质量: 378.19165736
• SMILES: c1(c(C(=O)NC2CN(C3Cc4c(C3)cccc4)CCC2)c[nH]n1)n1nnnc1
• Canonical SMILES: O=C(c1c[nH]nc1n1cnnn1)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H22N8O/c28-19(17-10-20-23-18(17)27-12-21-24-25-27)22-15-6-3-7-26(11-15)16-8-13-4-1-2-5-14(13)9-16/h1-2,4-5,10,12,15-16H,3,6-9,11H2,(H,20,23)(H,22,28)
• InChIKey: OVJNHRKOPAHOFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-3-(1H-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.072575
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4014373
• LogD (pH = 7.4): 0.32055524
• Log P: 1.580627
• 摩尔折射率: 108.5466 cm^3
• 极化性: 38.91499 Å^3
• 极化表面积: 104.62 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: 6
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.95
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 4