N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 557618
• 分子式: C14H16N10O2
• 平均质量: 356.34264
• 单一同位素质量: 356.1457698
• SMILES: c1(n2nnnc2)c(C(=O)NCc2cc(N3CCOCC3)ncn2)c[nH]n1
• Canonical SMILES: O=C(c1c[nH]nc1n1cnnn1)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C14H16N10O2/c25-14(11-7-18-20-13(11)24-9-19-21-22-24)15-6-10-5-12(17-8-16-10)23-1-3-26-4-2-23/h5,7-9H,1-4,6H2,(H,15,25)(H,18,20)
• InChIKey: MNDNKGJMECNHIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• 别名: N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-3-(1H-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.034425
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -0.6749184
• LogD (pH = 7.4): -0.65027004
• Log P: -0.6499364
• 摩尔折射率: 95.5402 cm^3
• 极化性: 32.957584 Å^3
• 极化表面积: 139.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: -2.27
• LOG S: -1.17
• 极化表面积: 139.63 Å^2
• 可自由旋转的化学键: 5