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

• ChemBase编号: 372046
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H25N5O/c1-4-7-23-13(3)17(11-22-23)18(24)21-10-16-12(2)20-9-14-8-19-6-5-15(14)16/h9,11,19H,4-8,10H2,1-3H3,(H,21,24)
• InChIKey: BCIAIXZXOZNLIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.947417
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2381654
• LogD (pH = 7.4): -0.7058791
• Log P: 0.7907221
• 摩尔折射率: 106.9636 cm^3
• 极化性: 35.7212 Å^3
• 极化表面积: 71.84 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: 4
• 质子供体: 2
• Log P: 0.99
• LOG S: -1.13
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5