N-{[3-methyl-7-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 334292
• 分子式: C26H29N5O4
• 平均质量: 475.53956
• 单一同位素质量: 475.22195443
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1Cc2c(c(CNC(=O)c3cc4c(OCO4)cc3)c(nc2)C)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccc2c(c1)OCO2)C)C
• InChI: InChI=1S/C26H29N5O4/c1-4-5-19-11-22(30(3)29-19)26(33)31-9-8-20-18(14-31)12-27-16(2)21(20)13-28-25(32)17-6-7-23-24(10-17)35-15-34-23/h6-7,10-12H,4-5,8-9,13-15H2,1-3H3,(H,28,32)
• InChIKey: RYOLGUNUYGHBPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methyl-7-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{[3-methyl-7-(2-methyl-5-propylpyrazole-3-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-({3-methyl-7-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.52445
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8247741
• LogD (pH = 7.4): 1.9929824
• Log P: 1.9956564
• 摩尔折射率: 142.2415 cm^3
• 极化性: 49.198887 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.46
• LOG S: -6.29
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 4