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

• ChemBase编号: 847449
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H22N6O/c1-12-15(14-5-6-20-9-13(14)10-21-12)11-22-19(26)17-8-16(23-24-17)18-4-3-7-25(18)2/h3-4,7-8,10,20H,5-6,9,11H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: WVAMULUMSZDIFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.496134
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.263075
• LogD (pH = 7.4): -0.7338291
• Log P: 0.36881903
• 摩尔折射率: 101.5 cm^3
• 极化性: 38.925728 Å^3
• 极化表面积: 87.63 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: 4
• 质子供体: 3
• Log P: -0.28
• LOG S: -1.53
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 4