3-(3-methoxyphenyl)-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 626479
• 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)c1cc(OC)ccc1)C(=O)NCCNc1ncccc1C
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCCNc1ncccc1C
• InChI: InChI=1S/C19H21N5O2/c1-13-5-4-8-20-18(13)21-9-10-22-19(25)17-12-16(23-24-17)14-6-3-7-15(11-14)26-2/h3-8,11-12H,9-10H2,1-2H3,(H,20,21)(H,22,25)(H,23,24)
• InChIKey: OBVPVFAKVQRYEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(3-methoxyphenyl)-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(3-methoxyphenyl)-N-{2-[(3-methyl-2-pyridinyl)amino]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.362647
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0589334
• LogD (pH = 7.4): 2.1367695
• Log P: 2.3118572
• 摩尔折射率: 102.306 cm^3
• 极化性: 38.72557 Å^3
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.42
• LOG S: -2.98
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 7