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

• ChemBase编号: 843377
• 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)NCc1ncccc1)C1CC1)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: Cc1sc(c(c1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C23H22N6OS/c1-14-11-18(15(2)31-14)20-8-10-25-23(28-20)29-21(16-6-7-16)19(13-27-29)22(30)26-12-17-5-3-4-9-24-17/h3-5,8-11,13,16H,6-7,12H2,1-2H3,(H,26,30)
• InChIKey: ZYMWKAZCELPDJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.332256
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1875224
• LogD (pH = 7.4): 4.205267
• Log P: 4.2054987
• 摩尔折射率: 121.2643 cm^3
• 极化性: 46.175896 Å^3
• 极化表面积: 85.59 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: 6
• 质子供体: 1
• Log P: 2.82
• LOG S: -7.26
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6