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

• ChemBase编号: 506936
• 分子式: C28H30N6OS
• 平均质量: 498.6424
• 单一同位素质量: 498.22018061
• SMILES: n1(c(c(C(=O)NC2CN(Cc3ccccc3)CC2)cn1)C1CC1)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: Cc1sc(c(c1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NC1CCN(C1)Cc1ccccc1)C
• InChI: InChI=1S/C28H30N6OS/c1-18-14-23(19(2)36-18)25-10-12-29-28(32-25)34-26(21-8-9-21)24(15-30-34)27(35)31-22-11-13-33(17-22)16-20-6-4-3-5-7-20/h3-7,10,12,14-15,21-22H,8-9,11,13,16-17H2,1-2H3,(H,31,35)
• InChIKey: FJEJSMDICHPGQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.580373
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.872769
• LogD (pH = 7.4): 4.633004
• Log P: 5.3085456
• 摩尔折射率: 144.5291 cm^3
• 极化性: 55.240322 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.51
• LOG S: -7.35
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7