N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 341445
• 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)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C19H21N5OS/c1-11-7-8-17(26-11)15-9-16(24-23-15)19(25)20-10-18-21-12(2)13-5-3-4-6-14(13)22-18/h7-9H,3-6,10H2,1-2H3,(H,20,25)(H,23,24)
• InChIKey: QRHJNHZHRAMNCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)methyl]-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.986779
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2918339
• LogD (pH = 7.4): 3.2813237
• Log P: 3.2921126
• 摩尔折射率: 102.7459 cm^3
• 极化性: 39.24555 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.64
• LOG S: -4.13
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4