N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 556242
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C19H21N5OS/c1-11-6-7-17(26-11)15-10-16(24-23-15)19(25)20-9-8-18-21-12(2)13-4-3-5-14(13)22-18/h6-7,10H,3-5,8-9H2,1-2H3,(H,20,25)(H,23,24)
• InChIKey: RGRQVSHDWGDDQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.99442
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0621758
• LogD (pH = 7.4): 3.0520482
• Log P: 3.0626535
• 摩尔折射率: 102.8443 cm^3
• 极化性: 39.24658 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.8
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5