3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]propanamide

• ChemBase编号: 724146
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n1[nH]c(c(c1CCC(=O)NCc1c2c(cnc1C)CNCC2)C)C
• Canonical SMILES: O=C(CCc1n[nH]c(c1C)C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H25N5O/c1-11-12(2)22-23-17(11)4-5-18(24)21-10-16-13(3)20-9-14-8-19-7-6-15(14)16/h9,19H,4-8,10H2,1-3H3,(H,21,24)(H,22,23)
• InChIKey: SDNVSLOQGYWZLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.207258
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.4293025
• LogD (pH = 7.4): -0.8968291
• Log P: 0.59978706
• 摩尔折射率: 95.7448 cm^3
• 极化性: 35.932587 Å^3
• 极化表面积: 82.7 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: 3
• Log P: 0.04
• LOG S: -1.63
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5