N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 398644
• 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)NC(c1n(ccn1)C)C1CC1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NC(c1nccn1C)C1CC1
• InChI: InChI=1S/C19H21N5O2/c1-24-9-8-20-18(24)17(12-6-7-12)21-19(25)16-11-15(22-23-16)13-4-3-5-14(10-13)26-2/h3-5,8-12,17H,6-7H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: VRGLSBJMEWIRIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[cyclopropyl(1-methylimidazol-2-yl)methyl]-5-(3-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.349988
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5360029
• LogD (pH = 7.4): 2.0229414
• Log P: 2.0425308
• 摩尔折射率: 98.3038 cm^3
• 极化性: 38.245728 Å^3
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.61
• LOG S: -2.28
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6