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

• ChemBase编号: 787917
• 分子式: C23H22N6OS
• 平均质量: 430.52538
• 单一同位素质量: 430.15758035
• SMILES: n1(c(c(cn1)C(=O)NCCc1ccncc1)C1CC1)c1nc(c2sccc2)c(cn1)C
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc(c(n1)c1cccs1)C)NCCc1ccncc1
• InChI: InChI=1S/C23H22N6OS/c1-15-13-26-23(28-20(15)19-3-2-12-31-19)29-21(17-4-5-17)18(14-27-29)22(30)25-11-8-16-6-9-24-10-7-16/h2-3,6-7,9-10,12-14,17H,4-5,8,11H2,1H3,(H,25,30)
• InChIKey: PHIOVAPZYJGJAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.4873295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5147922
• LogD (pH = 7.4): 3.6293573
• Log P: 3.631094
• 摩尔折射率: 121.2542 cm^3
• 极化性: 46.26676 Å^3
• 极化表面积: 85.59 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: 2.66
• LOG S: -7.07
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 7