methyl 3-(5-{[(3-ethyl-1-methyl-1H-pyrazol-5-yl)formamido]methyl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carbonyl)benzoate

• ChemBase编号: 351266
• 分子式: C26H29N5O4
• 平均质量: 475.53956
• 单一同位素质量: 475.22195443
• SMILES: c1(n(nc(c1)CC)C)C(=O)NCc1c2c(CN(C(=O)c3cc(C(=O)OC)ccc3)CC2)cnc1C
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1cc(nn1C)CC)C
• InChI: InChI=1S/C26H29N5O4/c1-5-20-12-23(30(3)29-20)24(32)28-14-22-16(2)27-13-19-15-31(10-9-21(19)22)25(33)17-7-6-8-18(11-17)26(34)35-4/h6-8,11-13H,5,9-10,14-15H2,1-4H3,(H,28,32)
• InChIKey: YWEQPPUSXHRCGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(5-{[(3-ethyl-1-methyl-1H-pyrazol-5-yl)formamido]methyl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carbonyl)benzoate
• IUPAC传统名: methyl 3-(5-{[(5-ethyl-2-methylpyrazol-3-yl)formamido]methyl}-6-methyl-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl)benzoate
• 别名: methyl 3-{[5-({[(3-ethyl-1-methyl-1H-pyrazol-5-yl)carbonyl]amino}methyl)-6-methyl-3,4-dihydro-2,7-naphthyridin-2(1H)-yl]carbonyl}benzoate

理论计算性质

JChem

• Acid pKa: 14.308331
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7604401
• LogD (pH = 7.4): 1.9286572
• Log P: 1.9313313
• 摩尔折射率: 143.8989 cm^3
• 极化性: 49.309566 Å^3
• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.3
• LOG S: -6.98
• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 5