3-methyl-7-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile

• ChemBase编号: 707581
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1Cc2c(c(C#N)c(nc2)C)CC1
• Canonical SMILES: N#Cc1c(C)ncc2c1CCN(C2)C(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C19H23N5O/c1-12(2)7-15-8-18(23(4)22-15)19(25)24-6-5-16-14(11-24)10-21-13(3)17(16)9-20/h8,10,12H,5-7,11H2,1-4H3
• InChIKey: INDMMQJHUGLLHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile
• IUPAC传统名: 3-methyl-7-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
• 别名: 7-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.716547
• LogD (pH = 7.4): 1.7167462
• Log P: 1.7167487
• 摩尔折射率: 108.1571 cm^3
• 极化性: 36.113068 Å^3
• 极化表面积: 74.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.81
• 极化表面积: 74.81 Å^2
• 可自由旋转的化学键: 3