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

• ChemBase编号: 672821
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C17H21N5O/c1-10-14(13-4-5-18-7-12(13)8-19-10)9-20-17(23)16-6-15(21-22-16)11-2-3-11/h6,8,11,18H,2-5,7,9H2,1H3,(H,20,23)(H,21,22)
• InChIKey: ZWDZUNBSPFULCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-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: 9.772821
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.6091614
• LogD (pH = 7.4): -1.0782087
• Log P: 0.09607418
• 摩尔折射率: 89.1935 cm^3
• 极化性: 33.23644 Å^3
• 极化表面积: 82.7 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: -1.24
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4