N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide

• ChemBase编号: 782254
• 分子式: C16H18N8O2
• 平均质量: 354.36652
• 单一同位素质量: 354.15527186
• SMILES: n12c(nnn1)ccc(c2)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(c1ccc2n(c1)nnn2)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H18N8O2/c1-22-15(25)6-13(8-18-22)23-5-4-11(9-23)7-17-16(26)12-2-3-14-19-20-21-24(14)10-12/h2-3,6,8,10-11H,4-5,7,9H2,1H3,(H,17,26)
• InChIKey: LBLRRCUJGXQVJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}tetrazolo[1,5-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.585041
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.6261999
• LogD (pH = 7.4): -0.6261994
• Log P: -0.6261992
• 摩尔折射率: 108.2589 cm^3
• 极化性: 34.27225 Å^3
• 极化表面积: 108.09 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: 1
• Log P: -1.58
• LOG S: -1.75
• 极化表面积: 110.31 Å^2
• 可自由旋转的化学键: 4