N-(cyclopropylmethyl)-4-methyl-5-{1-[2-(morpholin-4-yl)ethyl]-1H-pyrazol-3-yl}-1,3-thiazol-2-amine

• ChemBase编号: 442637
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: c1(c2nn(cc2)CCN2CCOCC2)c(nc(s1)NCC1CC1)C
• Canonical SMILES: Cc1nc(sc1c1ccn(n1)CCN1CCOCC1)NCC1CC1
• InChI: InChI=1S/C17H25N5OS/c1-13-16(24-17(19-13)18-12-14-2-3-14)15-4-5-22(20-15)7-6-21-8-10-23-11-9-21/h4-5,14H,2-3,6-12H2,1H3,(H,18,19)
• InChIKey: COKRINQLWFWLCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-4-methyl-5-{1-[2-(morpholin-4-yl)ethyl]-1H-pyrazol-3-yl}-1,3-thiazol-2-amine
• IUPAC传统名: N-(cyclopropylmethyl)-4-methyl-5-{1-[2-(morpholin-4-yl)ethyl]pyrazol-3-yl}-1,3-thiazol-2-amine
• 别名: N-(cyclopropylmethyl)-4-methyl-5-{1-[2-(4-morpholinyl)ethyl]-1H-pyrazol-3-yl}-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 15.572276
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4348713
• LogD (pH = 7.4): 1.8091768
• Log P: 1.9588001
• 摩尔折射率: 108.0123 cm^3
• 极化性: 37.859726 Å^3
• 极化表面积: 55.21 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: 5
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.91
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 7