N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 693299
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(C(=O)NC(c2n(ccn2)C)C2CC2)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NC(c1nccn1C)C1CC1
• InChI: InChI=1S/C19H21N5O2/c1-24-9-8-20-18(24)17(12-6-7-12)22-19(25)15-11-21-23-16(15)13-4-3-5-14(10-13)26-2/h3-5,8-12,17H,6-7H2,1-2H3,(H,21,23)(H,22,25)
• InChIKey: WKWVELHMQUFBNI-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-4-carboxamide
• IUPAC传统名: N-[cyclopropyl(1-methylimidazol-2-yl)methyl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
• 别名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.69875
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6160371
• LogD (pH = 7.4): 2.1055791
• Log P: 2.1225297
• 摩尔折射率: 98.4263 cm^3
• 极化性: 38.245495 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: 1.26
• LOG S: -2.84
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6