N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 587254
• 分子式: C15H17N9O
• 平均质量: 339.35518
• 单一同位素质量: 339.15560621
• SMILES: c1(n2nnnc2)c(C(=O)NCc2c3c(cnc2C)CNCC3)c[nH]n1
• Canonical SMILES: O=C(c1c[nH]nc1n1cnnn1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C15H17N9O/c1-9-12(11-2-3-16-4-10(11)5-17-9)6-18-15(25)13-7-19-21-14(13)24-8-20-22-23-24/h5,7-8,16H,2-4,6H2,1H3,(H,18,25)(H,19,21)
• InChIKey: HYYPLGXGCDRSNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(1H-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.106702
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.8088238
• LogD (pH = 7.4): -2.2765653
• Log P: -0.7799638
• 摩尔折射率: 94.5737 cm^3
• 极化性: 33.264847 Å^3
• 极化表面积: 126.3 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: 7
• 质子供体: 3
• Log P: -1.51
• LOG S: -0.4
• 极化表面积: 126.3 Å^2
• 可自由旋转的化学键: 4