N-methyl-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}propanamide

• ChemBase编号: 329274
• 分子式: C20H26N8O2
• 平均质量: 410.47284
• 单一同位素质量: 410.21787211
• SMILES: c1(n(nnn1)CCC(=O)N(Cc1ccc(n2nccc2)cc1)C)CN1CCOCC1
• Canonical SMILES: O=C(N(Cc1ccc(cc1)n1cccn1)C)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C20H26N8O2/c1-25(15-17-3-5-18(6-4-17)27-9-2-8-21-27)20(29)7-10-28-19(22-23-24-28)16-26-11-13-30-14-12-26/h2-6,8-9H,7,10-16H2,1H3
• InChIKey: XPNSJFUEAYWGTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}propanamide
• IUPAC传统名: N-methyl-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-{[4-(pyrazol-1-yl)phenyl]methyl}propanamide
• 别名: N-methyl-3-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]-N-[4-(1H-pyrazol-1-yl)benzyl]propanamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.26277173
• LogD (pH = 7.4): 0.31378108
• Log P: 0.31447166
• 摩尔折射率: 125.8527 cm^3
• 极化性: 43.190735 Å^3
• 极化表面积: 94.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 0.58
• LOG S: -1.36
• 极化表面积: 94.2 Å^2
• 可自由旋转的化学键: 8