N-[cyclopropyl(4-methoxyphenyl)methyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 773884
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NC(C1CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(C1CC1)NC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C19H25N3O2/c1-12(2)16-11-17(22(3)21-16)19(23)20-18(13-5-6-13)14-7-9-15(24-4)10-8-14/h7-13,18H,5-6H2,1-4H3,(H,20,23)
• InChIKey: VCSNSMOHNXPSLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methoxyphenyl)methyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[cyclopropyl(4-methoxyphenyl)methyl]-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-[cyclopropyl(4-methoxyphenyl)methyl]-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.526941
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.177386
• LogD (pH = 7.4): 3.177461
• Log P: 3.1774619
• 摩尔折射率: 105.2949 cm^3
• 极化性: 35.92655 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.86
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6