N-(1-benzylpyrrolidin-3-yl)-5-cyclopropyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 657107
• 分子式: C27H28N6OS
• 平均质量: 484.61582
• 单一同位素质量: 484.20453055
• SMILES: n1(c(c(C(=O)NC2CN(Cc3ccccc3)CC2)cn1)C1CC1)c1nc(c2sccc2)c(cn1)C
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc(c(n1)c1cccs1)C)NC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C27H28N6OS/c1-18-14-28-27(31-24(18)23-8-5-13-35-23)33-25(20-9-10-20)22(15-29-33)26(34)30-21-11-12-32(17-21)16-19-6-3-2-4-7-19/h2-8,13-15,20-21H,9-12,16-17H2,1H3,(H,30,34)
• InChIKey: KGRBWKKPSZLAPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzylpyrrolidin-3-yl)-5-cyclopropyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(1-benzylpyrrolidin-3-yl)-5-cyclopropyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: N-(1-benzyl-3-pyrrolidinyl)-5-cyclopropyl-1-[5-methyl-4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.580371
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0911753
• LogD (pH = 7.4): 3.85141
• Log P: 4.526952
• 摩尔折射率: 139.2418 cm^3
• 极化性: 53.488552 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 4.22
• LOG S: -6.94
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7