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

• ChemBase编号: 660262
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: n1nn(cn1)Cc1ccc(C(=O)NCc2c3c(cnc2C)CNCC3)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H21N7O/c1-13-18(17-6-7-20-8-16(17)9-21-13)10-22-19(27)15-4-2-14(3-5-15)11-26-12-23-24-25-26/h2-5,9,12,20H,6-8,10-11H2,1H3,(H,22,27)
• InChIKey: LQAOYQSBMSHYDY-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]-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-(1,2,3,4-tetrazol-1-ylmethyl)benzamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-(1H-tetrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.814945
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.640934
• LogD (pH = 7.4): -1.1086912
• Log P: 0.38790938
• 摩尔折射率: 115.7271 cm^3
• 极化性: 38.12836 Å^3
• 极化表面积: 97.62 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: 6
• 质子供体: 2
• Log P: 0.24
• LOG S: -2.06
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 5