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

• ChemBase编号: 662080
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: c1(nnn[nH]1)c1c(C(=O)NCc2c3c(cnc2C)CNCC3)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nnn[nH]1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H19N7O/c1-11-16(13-6-7-19-8-12(13)9-20-11)10-21-18(26)15-5-3-2-4-14(15)17-22-24-25-23-17/h2-5,9,19H,6-8,10H2,1H3,(H,21,26)(H,22,23,24,25)
• InChIKey: AKDWXBUQTKTDIN-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]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(1H-tetrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 3.870445
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.2275121
• LogD (pH = 7.4): -1.1841186
• Log P: -1.1879648
• 摩尔折射率: 111.0001 cm^3
• 极化性: 37.04413 Å^3
• 极化表面积: 108.48 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: 3
• Log P: -0.03
• LOG S: -1.73
• 极化表面积: 108.48 Å^2
• 可自由旋转的化学键: 4