N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 549052
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCc1nc2c(cn1)CCC2
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C19H19N5O2/c1-26-14-6-2-4-12(8-14)18-15(10-22-24-18)19(25)21-11-17-20-9-13-5-3-7-16(13)23-17/h2,4,6,8-10H,3,5,7,11H2,1H3,(H,21,25)(H,22,24)
• InChIKey: WDOBYLXCMRVILO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.717539
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2863274
• LogD (pH = 7.4): 2.2843308
• Log P: 2.2863994
• 摩尔折射率: 98.1929 cm^3
• 极化性: 37.726078 Å^3
• 极化表面积: 92.79 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: 5
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.24
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 5