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

• ChemBase编号: 328586
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c1(c(n(c2nc(c3c(OC)cccc3)ccn2)nc1)C1CC1)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1OC)C
• InChI: InChI=1S/C23H27N5O2/c1-4-5-14-27(2)22(29)18-15-25-28(21(18)16-10-11-16)23-24-13-12-19(26-23)17-8-6-7-9-20(17)30-3/h6-9,12-13,15-16H,4-5,10-11,14H2,1-3H3
• InChIKey: WKRBXWHILNIEEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9349597
• LogD (pH = 7.4): 3.9349663
• Log P: 3.9349666
• 摩尔折射率: 117.3459 cm^3
• 极化性: 45.190098 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.0
• LOG S: -5.23
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5