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

• ChemBase编号: 700178
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H21N5O2/c1-11-3-4-18(26-11)16-7-17(24-23-16)19(25)22-10-15-12(2)21-9-13-8-20-6-5-14(13)15/h3-4,7,9,20H,5-6,8,10H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: FOUDTUKFGYYCQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
• 别名: 3-(5-methyl-2-furyl)-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: 8.478463
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.2230954
• LogD (pH = 7.4): -0.7049679
• Log P: 0.101890445
• 摩尔折射率: 99.5076 cm^3
• 极化性: 38.10512 Å^3
• 极化表面积: 95.84 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: 5
• 质子供体: 3
• Log P: 0.35
• LOG S: -2.07
• 极化表面积: 95.84 Å^2
• 可自由旋转的化学键: 4